REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z15_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDIKVAVVGA MSGPVAQYGD QEFTGAEQAV ADINAKGGIK GNKLQIVKYD DATA SEQUENCE DAcDPKQAVA VANKVVNDGI KYVIGHLcSS STQPASDIYE DEGILMITPA DATA SEQUENCE ATAPELTARG YQLILRTTGL DSDQGPTAAK YILEKVKPQR IAIVHDKQQY DATA SEQUENCE GEGLARAVQD GLKKGNANVV FFDGITAGEK DFSTLVARLK KENIDFVYYG DATA SEQUENCE GYHPEMGQIL RQARAAGLKT QFMGPEGVAN VSLSNIAGES AEGLLVTKPK DATA SEQUENCE NYDQVPANKP IVDAIKAKKQ DPSGAFVWTT YAALQSLQAG LNQSDDPAEI DATA SEQUENCE AKYLKANSVD TVMGPLTWDE KGDLKGFEFG VFDWHANGTA TDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 D N 3.802 124.206 120.400 0.008 0.000 2.455 2 D HA 0.223 4.872 4.640 0.014 0.000 0.241 2 D C 0.183 176.499 176.300 0.026 0.000 1.138 2 D CA 0.520 54.527 54.000 0.012 0.000 0.877 2 D CB 0.531 41.337 40.800 0.010 0.000 1.187 2 D HN 0.341 nan 8.370 nan 0.000 0.451 3 I N 3.031 123.621 120.570 0.033 0.000 2.312 3 I HA 0.126 4.304 4.170 0.014 0.000 0.290 3 I C 0.591 176.758 176.117 0.082 0.000 1.008 3 I CA -0.816 60.527 61.300 0.072 0.000 1.226 3 I CB 0.737 38.774 38.000 0.061 0.000 1.371 3 I HN -0.072 nan 8.210 nan 0.000 0.468 4 K N 5.969 126.426 120.400 0.096 0.000 2.249 4 K HA 0.535 4.863 4.320 0.014 0.000 0.280 4 K C -0.738 175.943 176.600 0.136 0.000 1.033 4 K CA -0.514 55.825 56.287 0.086 0.000 0.946 4 K CB 2.195 34.730 32.500 0.058 0.000 1.005 4 K HN 0.302 nan 8.250 nan 0.000 0.469 5 V N 1.581 121.562 119.914 0.112 0.000 2.531 5 V HA 0.355 4.484 4.120 0.014 0.000 0.301 5 V C -0.238 175.919 176.094 0.105 0.000 1.034 5 V CA -1.203 61.168 62.300 0.119 0.000 0.865 5 V CB 1.649 33.519 31.823 0.078 0.000 0.995 5 V HN 0.859 nan 8.190 nan 0.000 0.424 6 A N 4.382 127.255 122.820 0.088 0.000 2.328 6 A HA 0.755 5.083 4.320 0.014 0.000 0.284 6 A C -0.444 177.193 177.584 0.089 0.000 1.160 6 A CA -0.360 51.767 52.037 0.150 0.000 0.818 6 A CB 0.828 19.829 19.000 0.002 0.000 1.087 6 A HN 0.759 nan 8.150 nan 0.000 0.504 7 V N 4.113 124.137 119.914 0.182 0.000 2.378 7 V HA 0.402 4.530 4.120 0.014 0.000 0.288 7 V C -0.378 175.819 176.094 0.172 0.000 1.016 7 V CA -0.394 61.954 62.300 0.080 0.000 0.840 7 V CB 1.325 33.190 31.823 0.069 0.000 0.994 7 V HN 0.642 nan 8.190 nan 0.000 0.431 8 V N 4.146 124.036 119.914 -0.041 0.000 2.495 8 V HA 1.019 5.147 4.120 0.014 0.000 0.298 8 V C 0.552 176.574 176.094 -0.121 0.000 1.031 8 V CA 0.129 62.385 62.300 -0.074 0.000 0.871 8 V CB 1.363 32.864 31.823 -0.537 0.000 0.988 8 V HN 1.039 nan 8.190 nan 0.000 0.432 9 G N 2.467 111.322 108.800 0.093 0.000 2.554 9 G HA2 0.657 4.626 3.960 0.014 0.000 0.306 9 G HA3 0.657 4.626 3.960 0.014 0.000 0.306 9 G C -1.330 173.713 174.900 0.239 0.000 1.320 9 G CA -0.127 45.027 45.100 0.090 0.000 0.800 9 G HN 1.007 nan 8.290 nan 0.000 0.481 10 A N -0.203 122.752 122.820 0.224 0.000 2.316 10 A HA 0.636 4.965 4.320 0.014 0.000 0.311 10 A C 0.659 178.383 177.584 0.233 0.000 1.339 10 A CA -0.273 51.885 52.037 0.202 0.000 0.960 10 A CB 0.555 19.659 19.000 0.172 0.000 1.152 10 A HN 0.593 nan 8.150 nan 0.000 0.547 11 M N 1.936 121.634 119.600 0.164 0.000 2.465 11 M HA 0.082 4.571 4.480 0.014 0.000 0.249 11 M C 0.643 176.966 176.300 0.038 0.000 1.130 11 M CA 0.638 55.977 55.300 0.065 0.000 1.067 11 M CB 0.266 32.816 32.600 -0.082 0.000 1.394 11 M HN 0.858 nan 8.290 nan 0.000 0.483 12 S N -1.727 114.008 115.700 0.059 0.000 2.671 12 S HA 0.901 5.380 4.470 0.014 0.000 0.277 12 S C -0.063 174.575 174.600 0.063 0.000 1.165 12 S CA -0.249 57.978 58.200 0.045 0.000 0.822 12 S CB 1.457 64.673 63.200 0.026 0.000 1.150 12 S HN 0.537 nan 8.310 nan 0.000 0.479 13 G N 1.135 109.967 108.800 0.053 0.000 2.728 13 G HA2 -0.032 3.936 3.960 0.014 0.000 0.294 13 G HA3 -0.032 3.936 3.960 0.014 0.000 0.294 13 G C -2.085 172.860 174.900 0.074 0.000 1.342 13 G CA -0.198 44.938 45.100 0.061 0.000 0.866 13 G HN 0.736 nan 8.290 nan 0.000 0.534 14 P HA -0.055 nan 4.420 nan 0.000 0.217 14 P C 1.669 179.056 177.300 0.145 0.000 1.151 14 P CA 1.866 65.024 63.100 0.096 0.000 0.849 14 P CB 0.003 31.755 31.700 0.087 0.000 0.787 15 V N -1.302 118.714 119.914 0.171 0.000 3.633 15 V HA 0.156 4.285 4.120 0.014 0.000 0.283 15 V C 2.158 178.405 176.094 0.254 0.000 1.305 15 V CA 0.711 63.179 62.300 0.279 0.000 1.153 15 V CB -1.275 30.693 31.823 0.242 0.000 0.950 15 V HN 0.069 nan 8.190 nan 0.000 0.432 16 A N 1.550 124.459 122.820 0.148 0.000 1.986 16 A HA -0.324 4.004 4.320 0.014 0.000 0.220 16 A C 2.277 179.897 177.584 0.060 0.000 1.171 16 A CA 2.304 54.406 52.037 0.110 0.000 0.640 16 A CB -0.343 18.697 19.000 0.068 0.000 0.811 16 A HN 0.759 nan 8.150 nan 0.000 0.451 17 Q N -1.979 117.789 119.800 -0.053 0.000 2.181 17 Q HA -0.218 4.131 4.340 0.014 0.000 0.205 17 Q C 1.731 177.524 176.000 -0.346 0.000 0.980 17 Q CA 1.867 57.519 55.803 -0.252 0.000 0.862 17 Q CB -0.627 27.849 28.738 -0.437 0.000 0.905 17 Q HN 0.740 nan 8.270 nan 0.000 0.429 18 Y N 1.095 121.501 120.300 0.178 0.000 2.314 18 Y HA 0.152 4.711 4.550 0.014 0.000 0.294 18 Y C 2.674 178.724 175.900 0.249 0.000 1.119 18 Y CA 0.796 59.064 58.100 0.280 0.000 1.179 18 Y CB -0.586 38.091 38.460 0.362 0.000 1.025 18 Y HN 0.239 nan 8.280 nan 0.000 0.541 19 G N -0.063 108.905 108.800 0.279 0.000 2.422 19 G HA2 -0.233 3.736 3.960 0.014 0.000 0.218 19 G HA3 -0.233 3.736 3.960 0.014 0.000 0.218 19 G C 1.255 176.338 174.900 0.305 0.000 1.146 19 G CA 1.229 46.483 45.100 0.257 0.000 0.769 19 G HN 0.250 nan 8.290 nan 0.000 0.547 20 D N 0.572 121.105 120.400 0.223 0.000 2.133 20 D HA -0.115 4.534 4.640 0.014 0.000 0.195 20 D C 2.693 179.087 176.300 0.158 0.000 0.997 20 D CA 1.008 55.117 54.000 0.182 0.000 0.840 20 D CB -0.261 40.582 40.800 0.071 0.000 0.947 20 D HN 0.429 nan 8.370 nan 0.000 0.452 21 Q N 0.252 120.137 119.800 0.141 0.000 2.084 21 Q HA -0.166 4.183 4.340 0.014 0.000 0.202 21 Q C 2.171 178.231 176.000 0.101 0.000 0.978 21 Q CA 1.091 56.975 55.803 0.134 0.000 0.844 21 Q CB -0.096 28.777 28.738 0.226 0.000 0.898 21 Q HN 0.428 nan 8.270 nan 0.000 0.426 22 E N 0.406 120.650 120.200 0.073 0.000 2.031 22 E HA -0.193 4.166 4.350 0.014 0.000 0.193 22 E C 1.666 178.132 176.600 -0.224 0.000 0.994 22 E CA 1.058 57.378 56.400 -0.133 0.000 0.800 22 E CB -0.083 29.412 29.700 -0.343 0.000 0.752 22 E HN 0.308 nan 8.360 nan 0.000 0.447 23 F N 0.687 120.648 119.950 0.018 0.000 2.234 23 F HA -0.137 4.398 4.527 0.013 0.000 0.299 23 F C 2.674 178.464 175.800 -0.016 0.000 1.087 23 F CA 1.360 59.358 58.000 -0.004 0.000 1.340 23 F CB -0.398 38.601 39.000 -0.002 0.000 1.031 23 F HN 0.055 nan 8.300 nan 0.000 0.500 24 T N -0.617 114.013 114.554 0.127 0.000 2.746 24 T HA -0.136 4.223 4.350 0.014 0.000 0.267 24 T C 2.331 177.028 174.700 -0.005 0.000 1.039 24 T CA 1.461 63.593 62.100 0.053 0.000 1.142 24 T CB -0.891 67.994 68.868 0.027 0.000 0.866 24 T HN 0.454 nan 8.240 nan 0.000 0.444 25 G N 0.738 109.512 108.800 -0.043 0.000 2.403 25 G HA2 0.053 4.021 3.960 0.014 0.000 0.216 25 G HA3 0.053 4.021 3.960 0.014 0.000 0.216 25 G C 1.798 176.647 174.900 -0.085 0.000 1.154 25 G CA 0.807 45.867 45.100 -0.068 0.000 0.784 25 G HN 0.560 nan 8.290 nan 0.000 0.538 26 A N 0.957 123.723 122.820 -0.091 0.000 1.898 26 A HA 0.030 4.358 4.320 0.014 0.000 0.216 26 A C 2.126 179.655 177.584 -0.092 0.000 1.181 26 A CA 1.868 53.836 52.037 -0.115 0.000 0.620 26 A CB -0.377 18.568 19.000 -0.092 0.000 0.819 26 A HN 0.419 nan 8.150 nan 0.000 0.442 27 E N -1.005 119.184 120.200 -0.019 0.000 2.058 27 E HA -0.268 4.091 4.350 0.014 0.000 0.194 27 E C 2.281 178.858 176.600 -0.038 0.000 0.997 27 E CA 1.531 57.927 56.400 -0.006 0.000 0.801 27 E CB -0.137 29.583 29.700 0.034 0.000 0.746 27 E HN 0.637 nan 8.360 nan 0.000 0.450 28 Q N 0.586 120.368 119.800 -0.031 0.000 2.119 28 Q HA -0.101 4.248 4.340 0.014 0.000 0.201 28 Q C 1.877 177.824 176.000 -0.089 0.000 0.972 28 Q CA 1.712 57.519 55.803 0.007 0.000 0.847 28 Q CB -0.284 28.511 28.738 0.095 0.000 0.903 28 Q HN 0.261 nan 8.270 nan 0.000 0.433 29 A N -0.734 121.857 122.820 -0.382 0.000 1.902 29 A HA -0.119 4.210 4.320 0.014 0.000 0.217 29 A C 2.260 179.625 177.584 -0.364 0.000 1.181 29 A CA 1.636 53.173 52.037 -0.833 0.000 0.623 29 A CB -0.820 17.532 19.000 -1.079 0.000 0.818 29 A HN 0.264 nan 8.150 nan 0.000 0.443 30 V N -0.198 119.585 119.914 -0.219 0.000 2.427 30 V HA -0.207 3.922 4.120 0.014 0.000 0.248 30 V C 3.024 179.074 176.094 -0.074 0.000 1.051 30 V CA 1.766 63.993 62.300 -0.122 0.000 1.048 30 V CB -1.071 30.706 31.823 -0.078 0.000 0.666 30 V HN 0.613 nan 8.190 nan 0.000 0.456 31 A N -0.169 122.618 122.820 -0.054 0.000 1.933 31 A HA -0.238 4.090 4.320 0.014 0.000 0.218 31 A C 1.980 179.562 177.584 -0.003 0.000 1.175 31 A CA 2.035 54.062 52.037 -0.017 0.000 0.628 31 A CB -0.516 18.485 19.000 0.002 0.000 0.814 31 A HN 0.536 nan 8.150 nan 0.000 0.444 32 D N -0.089 120.312 120.400 0.001 0.000 2.103 32 D HA -0.058 4.590 4.640 0.014 0.000 0.199 32 D C 1.863 178.175 176.300 0.020 0.000 0.978 32 D CA 0.991 55.017 54.000 0.043 0.000 0.829 32 D CB -0.325 40.553 40.800 0.131 0.000 0.981 32 D HN 0.495 nan 8.370 nan 0.000 0.464 33 I N 1.099 121.655 120.570 -0.022 0.000 2.226 33 I HA -0.252 3.926 4.170 0.014 0.000 0.245 33 I C 1.908 178.016 176.117 -0.015 0.000 1.100 33 I CA 0.804 62.090 61.300 -0.023 0.000 1.374 33 I CB -0.139 37.826 38.000 -0.059 0.000 1.057 33 I HN -0.058 nan 8.210 nan 0.000 0.413 34 N N 1.129 119.818 118.700 -0.019 0.000 2.106 34 N HA -0.091 4.657 4.740 0.014 0.000 0.188 34 N C 1.911 177.420 175.510 -0.002 0.000 1.029 34 N CA 1.555 54.598 53.050 -0.012 0.000 0.848 34 N CB -0.471 38.007 38.487 -0.014 0.000 1.007 34 N HN 0.308 nan 8.380 nan 0.000 0.423 35 A N 0.968 123.791 122.820 0.005 0.000 2.024 35 A HA -0.127 4.201 4.320 0.014 0.000 0.220 35 A C 1.869 179.461 177.584 0.015 0.000 1.164 35 A CA 1.389 53.433 52.037 0.012 0.000 0.643 35 A CB -0.297 18.716 19.000 0.021 0.000 0.806 35 A HN 0.263 nan 8.150 nan 0.000 0.451 36 K N -1.852 118.557 120.400 0.015 0.000 2.404 36 K HA 0.264 4.593 4.320 0.014 0.000 0.194 36 K C 0.938 177.543 176.600 0.009 0.000 1.023 36 K CA 0.477 56.774 56.287 0.017 0.000 1.094 36 K CB 0.175 32.689 32.500 0.024 0.000 0.841 36 K HN 0.604 nan 8.250 nan 0.000 0.523 37 G N 0.084 108.886 108.800 0.003 0.000 2.227 37 G HA2 -0.112 3.857 3.960 0.014 0.000 0.168 37 G HA3 -0.112 3.857 3.960 0.014 0.000 0.168 37 G C 0.510 175.406 174.900 -0.008 0.000 1.006 37 G CA -0.261 44.839 45.100 -0.001 0.000 0.684 37 G HN 0.567 nan 8.290 nan 0.000 0.489 38 G N -0.235 108.558 108.800 -0.011 0.000 2.539 38 G HA2 -0.119 3.849 3.960 0.014 0.000 0.256 38 G HA3 -0.119 3.849 3.960 0.014 0.000 0.256 38 G C -0.037 174.847 174.900 -0.026 0.000 1.233 38 G CA 0.085 45.173 45.100 -0.020 0.000 0.936 38 G HN 1.255 nan 8.290 nan 0.000 0.571 39 I N 1.519 122.069 120.570 -0.033 0.000 2.405 39 I HA 0.381 4.560 4.170 0.014 0.000 0.280 39 I C 0.423 176.520 176.117 -0.034 0.000 1.027 39 I CA -0.350 60.925 61.300 -0.042 0.000 1.161 39 I CB 1.336 39.297 38.000 -0.065 0.000 1.300 39 I HN 0.677 nan 8.210 nan 0.000 0.463 40 K N 4.489 124.872 120.400 -0.028 0.000 3.071 40 K HA -0.245 4.084 4.320 0.014 0.000 0.265 40 K C 0.951 177.541 176.600 -0.017 0.000 1.060 40 K CA 0.607 56.880 56.287 -0.023 0.000 0.767 40 K CB -1.440 31.044 32.500 -0.028 0.000 1.241 40 K HN 1.164 nan 8.250 nan 0.000 0.486 41 G N -0.885 107.907 108.800 -0.014 0.000 2.253 41 G HA2 -0.300 3.669 3.960 0.014 0.000 0.251 41 G HA3 -0.300 3.669 3.960 0.014 0.000 0.251 41 G C -0.099 174.794 174.900 -0.011 0.000 0.998 41 G CA 0.170 45.263 45.100 -0.011 0.000 0.621 41 G HN 0.341 nan 8.290 nan 0.000 0.524 42 N N 1.420 120.112 118.700 -0.014 0.000 2.472 42 N HA 0.451 5.199 4.740 0.014 0.000 0.277 42 N C 0.135 175.637 175.510 -0.014 0.000 1.081 42 N CA 0.004 53.047 53.050 -0.012 0.000 0.973 42 N CB 1.112 39.592 38.487 -0.011 0.000 1.105 42 N HN 0.173 nan 8.380 nan 0.000 0.470 43 K N 1.572 121.966 120.400 -0.010 0.000 2.098 43 K HA 0.417 4.745 4.320 0.014 0.000 0.261 43 K C 0.292 176.885 176.600 -0.011 0.000 0.987 43 K CA -0.536 55.744 56.287 -0.012 0.000 0.916 43 K CB 1.223 33.718 32.500 -0.008 0.000 1.039 43 K HN 0.396 nan 8.250 nan 0.000 0.455 44 L N 1.607 122.819 121.223 -0.019 0.000 2.350 44 L HA 0.272 4.621 4.340 0.014 0.000 0.275 44 L C 0.354 177.221 176.870 -0.005 0.000 1.099 44 L CA -0.348 54.482 54.840 -0.016 0.000 0.808 44 L CB 0.896 42.932 42.059 -0.037 0.000 1.149 44 L HN 0.507 nan 8.230 nan 0.000 0.442 45 Q N 3.142 122.948 119.800 0.010 0.000 2.292 45 Q HA 0.497 4.845 4.340 0.014 0.000 0.270 45 Q C -1.344 174.672 176.000 0.027 0.000 1.024 45 Q CA -0.528 55.283 55.803 0.013 0.000 0.768 45 Q CB 1.875 30.622 28.738 0.015 0.000 1.250 45 Q HN 0.557 nan 8.270 nan 0.000 0.447 46 I N 3.641 124.226 120.570 0.024 0.000 2.428 46 I HA 0.308 4.486 4.170 0.014 0.000 0.289 46 I C -0.606 175.539 176.117 0.046 0.000 1.019 46 I CA -0.841 60.488 61.300 0.048 0.000 1.351 46 I CB 1.570 39.604 38.000 0.057 0.000 1.412 46 I HN 0.399 nan 8.210 nan 0.000 0.513 47 V N 6.775 126.739 119.914 0.082 0.000 2.378 47 V HA 0.301 4.430 4.120 0.014 0.000 0.288 47 V C -0.118 176.018 176.094 0.070 0.000 1.016 47 V CA -0.937 61.379 62.300 0.026 0.000 0.840 47 V CB 1.362 33.232 31.823 0.079 0.000 0.994 47 V HN 0.635 nan 8.190 nan 0.000 0.431 48 K N 4.618 124.979 120.400 -0.064 0.000 2.172 48 K HA 0.656 4.985 4.320 0.014 0.000 0.276 48 K C -1.448 175.052 176.600 -0.166 0.000 1.013 48 K CA -0.359 55.945 56.287 0.030 0.000 0.913 48 K CB 1.235 33.648 32.500 -0.145 0.000 1.055 48 K HN 0.586 nan 8.250 nan 0.000 0.461 49 Y N 0.250 120.600 120.300 0.083 0.000 2.477 49 Y HA 0.170 4.728 4.550 0.014 0.000 0.347 49 Y C -0.511 175.430 175.900 0.068 0.000 0.981 49 Y CA -1.176 56.946 58.100 0.036 0.000 1.033 49 Y CB 2.026 40.497 38.460 0.017 0.000 1.245 49 Y HN 0.539 nan 8.280 nan 0.000 0.455 50 D N 1.940 122.444 120.400 0.172 0.000 2.349 50 D HA 0.117 4.765 4.640 0.014 0.000 0.232 50 D C -0.030 176.349 176.300 0.131 0.000 1.071 50 D CA -0.606 53.473 54.000 0.131 0.000 0.832 50 D CB 1.005 41.832 40.800 0.045 0.000 1.086 50 D HN 0.682 nan 8.370 nan 0.000 0.504 51 D N 3.216 123.694 120.400 0.130 0.000 2.369 51 D HA 0.082 4.731 4.640 0.014 0.000 0.211 51 D C 1.060 177.431 176.300 0.117 0.000 1.077 51 D CA 0.375 54.453 54.000 0.128 0.000 0.842 51 D CB -0.223 40.679 40.800 0.171 0.000 0.947 51 D HN 0.429 nan 8.370 nan 0.000 0.509 52 A N -0.436 122.451 122.820 0.112 0.000 2.790 52 A HA -0.298 4.031 4.320 0.014 0.000 0.277 52 A C 1.384 179.028 177.584 0.100 0.000 1.435 52 A CA 0.615 52.711 52.037 0.099 0.000 0.877 52 A CB -2.795 16.251 19.000 0.076 0.000 1.007 52 A HN 0.783 nan 8.150 nan 0.000 0.613 53 c N -0.571 118.098 118.600 0.114 0.000 4.167 53 c HA -0.125 4.453 4.570 0.014 0.000 0.302 53 c C 0.284 174.423 174.090 0.082 0.000 1.384 53 c CA 1.270 57.661 56.329 0.104 0.000 2.041 53 c CB -1.968 40.600 42.510 0.097 0.000 1.303 53 c HN 0.931 nan 8.230 nan 0.000 0.718 54 D N -0.379 120.071 120.400 0.083 0.000 2.492 54 D HA 0.308 4.956 4.640 0.014 0.000 0.248 54 D C -1.356 174.977 176.300 0.055 0.000 1.101 54 D CA -1.514 52.523 54.000 0.061 0.000 0.840 54 D CB 1.973 42.808 40.800 0.058 0.000 1.209 54 D HN -0.002 nan 8.370 nan 0.000 0.524 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.103 178.410 177.300 0.012 0.000 1.150 55 P CA 1.257 64.364 63.100 0.013 0.000 0.843 55 P CB 0.519 32.220 31.700 0.002 0.000 0.787 56 K N -0.687 119.725 120.400 0.019 0.000 2.062 56 K HA -0.169 4.159 4.320 0.014 0.000 0.205 56 K C 2.312 178.930 176.600 0.030 0.000 1.051 56 K CA 1.134 57.432 56.287 0.017 0.000 0.941 56 K CB -0.318 32.193 32.500 0.017 0.000 0.719 56 K HN -0.091 nan 8.250 nan 0.000 0.440 57 Q N 0.256 120.084 119.800 0.047 0.000 2.224 57 Q HA -0.010 4.339 4.340 0.014 0.000 0.203 57 Q C 1.590 177.643 176.000 0.089 0.000 0.970 57 Q CA 1.605 57.447 55.803 0.065 0.000 0.865 57 Q CB -0.160 28.621 28.738 0.072 0.000 0.922 57 Q HN 0.325 nan 8.270 nan 0.000 0.445 58 A N -0.674 122.204 122.820 0.098 0.000 1.930 58 A HA -0.096 4.233 4.320 0.014 0.000 0.217 58 A C 2.211 179.839 177.584 0.073 0.000 1.175 58 A CA 1.510 53.640 52.037 0.155 0.000 0.627 58 A CB -0.666 18.392 19.000 0.096 0.000 0.815 58 A HN 0.267 nan 8.150 nan 0.000 0.443 59 V N -0.273 119.644 119.914 0.004 0.000 2.358 59 V HA -0.198 3.930 4.120 0.014 0.000 0.246 59 V C 3.042 179.129 176.094 -0.013 0.000 1.047 59 V CA 1.754 64.030 62.300 -0.040 0.000 1.035 59 V CB -1.058 30.738 31.823 -0.045 0.000 0.658 59 V HN 0.606 nan 8.190 nan 0.000 0.452 60 A N -0.276 122.557 122.820 0.021 0.000 1.902 60 A HA -0.172 4.157 4.320 0.014 0.000 0.217 60 A C 2.390 180.007 177.584 0.054 0.000 1.181 60 A CA 2.125 54.183 52.037 0.036 0.000 0.623 60 A CB -0.676 18.353 19.000 0.048 0.000 0.818 60 A HN 0.332 nan 8.150 nan 0.000 0.443 61 V N -0.302 119.657 119.914 0.075 0.000 2.358 61 V HA -0.223 3.906 4.120 0.014 0.000 0.246 61 V C 3.038 179.131 176.094 -0.002 0.000 1.047 61 V CA 1.893 64.233 62.300 0.066 0.000 1.035 61 V CB -1.089 30.784 31.823 0.082 0.000 0.658 61 V HN 0.624 nan 8.190 nan 0.000 0.452 62 A N 0.200 123.037 122.820 0.028 0.000 1.898 62 A HA -0.252 4.076 4.320 0.014 0.000 0.216 62 A C 2.019 179.603 177.584 0.001 0.000 1.181 62 A CA 2.233 54.264 52.037 -0.010 0.000 0.620 62 A CB -0.803 17.976 19.000 -0.369 0.000 0.819 62 A HN 0.671 nan 8.150 nan 0.000 0.442 63 N N -0.721 117.966 118.700 -0.022 0.000 2.188 63 N HA -0.161 4.588 4.740 0.014 0.000 0.184 63 N C 1.790 177.314 175.510 0.023 0.000 1.018 63 N CA 1.494 54.541 53.050 -0.004 0.000 0.858 63 N CB -0.120 38.362 38.487 -0.007 0.000 0.989 63 N HN 0.566 nan 8.380 nan 0.000 0.426 64 K N 0.964 121.388 120.400 0.040 0.000 2.057 64 K HA -0.053 4.275 4.320 0.014 0.000 0.207 64 K C 1.647 178.290 176.600 0.071 0.000 1.049 64 K CA 0.850 57.187 56.287 0.083 0.000 0.931 64 K CB -0.224 32.376 32.500 0.166 0.000 0.714 64 K HN -0.087 nan 8.250 nan 0.000 0.440 65 V N 0.467 120.365 119.914 -0.027 0.000 2.324 65 V HA -0.263 3.866 4.120 0.014 0.000 0.250 65 V C 2.257 178.352 176.094 0.003 0.000 1.060 65 V CA 1.781 64.035 62.300 -0.077 0.000 1.042 65 V CB -0.331 31.391 31.823 -0.168 0.000 0.650 65 V HN 0.206 nan 8.190 nan 0.000 0.450 66 V N 0.810 120.743 119.914 0.032 0.000 2.261 66 V HA -0.301 3.828 4.120 0.014 0.000 0.246 66 V C 2.381 178.481 176.094 0.009 0.000 1.047 66 V CA 2.475 64.787 62.300 0.020 0.000 1.015 66 V CB -0.961 30.877 31.823 0.026 0.000 0.642 66 V HN 0.760 nan 8.190 nan 0.000 0.446 67 N N 0.370 119.084 118.700 0.022 0.000 2.104 67 N HA -0.232 4.516 4.740 0.014 0.000 0.190 67 N C 1.298 176.824 175.510 0.027 0.000 1.024 67 N CA 1.846 54.909 53.050 0.023 0.000 0.853 67 N CB -0.196 38.311 38.487 0.032 0.000 1.008 67 N HN 0.430 nan 8.380 nan 0.000 0.424 68 D N -0.126 120.303 120.400 0.048 0.000 2.378 68 D HA 0.031 4.679 4.640 0.014 0.000 0.222 68 D C 1.117 177.430 176.300 0.021 0.000 0.980 68 D CA 1.037 55.070 54.000 0.054 0.000 0.907 68 D CB -0.547 40.324 40.800 0.118 0.000 0.899 68 D HN 0.565 nan 8.370 nan 0.000 0.527 69 G N 0.649 109.447 108.800 -0.004 0.000 2.147 69 G HA2 -0.308 3.660 3.960 0.014 0.000 0.244 69 G HA3 -0.308 3.660 3.960 0.014 0.000 0.244 69 G C 0.313 175.169 174.900 -0.073 0.000 1.005 69 G CA -0.087 44.992 45.100 -0.035 0.000 0.713 69 G HN 0.373 nan 8.290 nan 0.000 0.515 70 I N -0.091 120.434 120.570 -0.075 0.000 2.474 70 I HA 0.277 4.456 4.170 0.014 0.000 0.287 70 I C 1.232 177.188 176.117 -0.269 0.000 1.048 70 I CA -0.515 60.703 61.300 -0.138 0.000 1.383 70 I CB 1.204 39.166 38.000 -0.063 0.000 1.412 70 I HN -0.149 nan 8.210 nan 0.000 0.531 71 K N 5.018 125.103 120.400 -0.525 0.000 2.360 71 K HA 0.200 4.529 4.320 0.014 0.000 0.196 71 K C -0.830 175.266 176.600 -0.840 0.000 1.049 71 K CA 0.385 56.222 56.287 -0.750 0.000 1.049 71 K CB 0.410 32.316 32.500 -0.990 0.000 0.881 71 K HN 0.460 nan 8.250 nan 0.000 0.542 72 Y N -0.218 120.007 120.300 -0.125 0.000 2.406 72 Y HA 0.456 5.015 4.550 0.015 0.000 0.340 72 Y C -0.212 175.575 175.900 -0.188 0.000 0.975 72 Y CA -1.283 56.727 58.100 -0.149 0.000 1.056 72 Y CB 1.985 40.381 38.460 -0.105 0.000 1.210 72 Y HN -0.431 nan 8.280 nan 0.000 0.448 73 V N 5.047 124.883 119.914 -0.130 0.000 2.588 73 V HA 0.400 4.528 4.120 0.014 0.000 0.304 73 V C -0.630 175.395 176.094 -0.116 0.000 1.042 73 V CA -0.766 61.410 62.300 -0.207 0.000 0.877 73 V CB 1.991 33.503 31.823 -0.518 0.000 0.996 73 V HN 0.565 nan 8.190 nan 0.000 0.425 74 I N 4.612 125.134 120.570 -0.081 0.000 2.337 74 I HA 0.813 4.991 4.170 0.014 0.000 0.285 74 I C 0.691 176.758 176.117 -0.083 0.000 1.041 74 I CA 0.377 61.634 61.300 -0.072 0.000 1.199 74 I CB 0.287 38.239 38.000 -0.080 0.000 1.370 74 I HN 0.896 nan 8.210 nan 0.000 0.470 75 G N 5.755 114.538 108.800 -0.029 0.000 2.352 75 G HA2 0.113 4.082 3.960 0.014 0.000 0.283 75 G HA3 0.113 4.082 3.960 0.014 0.000 0.283 75 G C -0.694 174.331 174.900 0.208 0.000 1.308 75 G CA -0.819 44.295 45.100 0.024 0.000 0.892 75 G HN 0.532 nan 8.290 nan 0.000 0.504 76 H N -1.295 117.787 119.070 0.021 0.000 2.277 76 H HA 0.437 5.001 4.556 0.014 0.000 0.301 76 H C 1.372 176.655 175.328 -0.074 0.000 1.655 76 H CA -0.165 55.879 56.048 -0.006 0.000 1.483 76 H CB 1.124 30.909 29.762 0.037 0.000 1.741 76 H HN 0.263 nan 8.280 nan 0.000 0.712 77 L N -0.109 121.155 121.223 0.069 0.000 2.200 77 L HA 0.135 4.483 4.340 0.014 0.000 0.200 77 L C 0.429 177.262 176.870 -0.063 0.000 1.072 77 L CA 1.015 55.806 54.840 -0.081 0.000 0.787 77 L CB 0.417 42.434 42.059 -0.071 0.000 0.957 77 L HN 0.449 nan 8.230 nan 0.000 0.459 78 c N -0.606 118.005 118.600 0.018 0.000 2.405 78 c HA 0.338 4.917 4.570 0.014 0.000 0.365 78 c C 2.168 176.265 174.090 0.012 0.000 1.233 78 c CA -0.404 55.934 56.329 0.015 0.000 2.230 78 c CB 1.145 43.679 42.510 0.040 0.000 2.443 78 c HN 0.473 nan 8.230 nan 0.000 0.556 79 S N 1.625 117.328 115.700 0.007 0.000 2.382 79 S HA -0.160 4.318 4.470 0.014 0.000 0.228 79 S C 2.111 176.706 174.600 -0.008 0.000 1.027 79 S CA 1.822 60.023 58.200 0.001 0.000 0.991 79 S CB -0.299 62.907 63.200 0.009 0.000 0.823 79 S HN 0.980 nan 8.310 nan 0.000 0.469 80 S N 2.179 117.880 115.700 0.001 0.000 2.399 80 S HA -0.112 4.367 4.470 0.014 0.000 0.231 80 S C 1.930 176.521 174.600 -0.016 0.000 1.022 80 S CA 1.366 59.564 58.200 -0.004 0.000 0.983 80 S CB -0.594 62.611 63.200 0.008 0.000 0.803 80 S HN 0.617 nan 8.310 nan 0.000 0.480 81 S N 0.616 116.312 115.700 -0.005 0.000 2.458 81 S HA 0.046 4.525 4.470 0.014 0.000 0.223 81 S C 1.786 176.295 174.600 -0.152 0.000 1.019 81 S CA 0.697 58.886 58.200 -0.019 0.000 0.937 81 S CB -0.977 62.270 63.200 0.078 0.000 0.788 81 S HN 0.507 nan 8.310 nan 0.000 0.511 82 T N 2.451 116.924 114.554 -0.136 0.000 2.777 82 T HA -0.090 4.269 4.350 0.014 0.000 0.266 82 T C 1.878 176.469 174.700 -0.181 0.000 1.040 82 T CA 1.584 63.548 62.100 -0.228 0.000 1.141 82 T CB -0.369 68.460 68.868 -0.065 0.000 0.868 82 T HN 0.555 nan 8.240 nan 0.000 0.444 83 Q N 0.924 120.663 119.800 -0.102 0.000 2.030 83 Q HA -0.088 4.260 4.340 0.014 0.000 0.204 83 Q C -0.619 175.329 176.000 -0.087 0.000 0.986 83 Q CA 1.686 57.446 55.803 -0.073 0.000 0.843 83 Q CB -0.622 28.083 28.738 -0.054 0.000 0.904 83 Q HN 0.372 nan 8.270 nan 0.000 0.420 84 P HA -0.113 nan 4.420 nan 0.000 0.218 84 P C 0.639 177.823 177.300 -0.194 0.000 1.149 84 P CA 1.796 64.829 63.100 -0.110 0.000 0.817 84 P CB -0.087 31.559 31.700 -0.089 0.000 0.785 85 A N 1.143 123.775 122.820 -0.313 0.000 1.930 85 A HA -0.141 4.187 4.320 0.014 0.000 0.217 85 A C 2.493 179.703 177.584 -0.624 0.000 1.175 85 A CA 2.151 53.856 52.037 -0.553 0.000 0.627 85 A CB -1.534 17.005 19.000 -0.768 0.000 0.815 85 A HN 0.379 nan 8.150 nan 0.000 0.443 86 S N 0.245 115.797 115.700 -0.248 0.000 2.419 86 S HA -0.194 4.284 4.470 0.014 0.000 0.233 86 S C 1.339 175.961 174.600 0.036 0.000 1.016 86 S CA 1.459 59.666 58.200 0.012 0.000 0.974 86 S CB -0.491 62.803 63.200 0.156 0.000 0.786 86 S HN 0.519 nan 8.310 nan 0.000 0.492 87 D N 1.816 122.226 120.400 0.017 0.000 2.117 87 D HA 0.016 4.665 4.640 0.014 0.000 0.197 87 D C 1.907 178.129 176.300 -0.130 0.000 0.987 87 D CA 1.232 55.249 54.000 0.029 0.000 0.829 87 D CB -0.358 40.461 40.800 0.033 0.000 0.961 87 D HN 0.475 nan 8.370 nan 0.000 0.460 88 I N 0.058 120.497 120.570 -0.218 0.000 2.202 88 I HA -0.280 3.899 4.170 0.014 0.000 0.242 88 I C 2.296 178.320 176.117 -0.155 0.000 1.091 88 I CA 0.994 62.156 61.300 -0.230 0.000 1.368 88 I CB -0.372 37.440 38.000 -0.314 0.000 1.058 88 I HN 0.045 nan 8.210 nan 0.000 0.410 89 Y N 0.518 120.771 120.300 -0.079 0.000 2.128 89 Y HA -0.332 4.227 4.550 0.015 0.000 0.284 89 Y C 2.708 178.527 175.900 -0.135 0.000 1.154 89 Y CA 1.159 59.206 58.100 -0.088 0.000 1.149 89 Y CB -0.303 38.122 38.460 -0.058 0.000 0.976 89 Y HN 0.159 nan 8.280 nan 0.000 0.505 90 E N 0.867 121.025 120.200 -0.071 0.000 2.077 90 E HA -0.229 4.129 4.350 0.014 0.000 0.193 90 E C 1.570 178.037 176.600 -0.221 0.000 0.989 90 E CA 1.708 57.948 56.400 -0.267 0.000 0.800 90 E CB -0.298 28.925 29.700 -0.795 0.000 0.746 90 E HN 0.384 nan 8.360 nan 0.000 0.452 91 D N -0.425 119.860 120.400 -0.192 0.000 2.144 91 D HA -0.144 4.504 4.640 0.014 0.000 0.199 91 D C 1.288 177.540 176.300 -0.079 0.000 0.984 91 D CA 1.129 55.051 54.000 -0.129 0.000 0.834 91 D CB 0.088 40.826 40.800 -0.103 0.000 0.955 91 D HN 0.159 nan 8.370 nan 0.000 0.465 92 E N -0.766 119.403 120.200 -0.052 0.000 2.479 92 E HA 0.157 4.515 4.350 0.014 0.000 0.193 92 E C 1.189 177.769 176.600 -0.034 0.000 1.049 92 E CA 0.621 57.003 56.400 -0.030 0.000 0.870 92 E CB 0.529 30.227 29.700 -0.002 0.000 0.944 92 E HN 0.354 nan 8.360 nan 0.000 0.492 93 G N 2.137 110.912 108.800 -0.043 0.000 2.212 93 G HA2 -0.268 3.701 3.960 0.014 0.000 0.255 93 G HA3 -0.268 3.701 3.960 0.014 0.000 0.255 93 G C 0.114 174.981 174.900 -0.056 0.000 1.062 93 G CA 0.066 45.137 45.100 -0.048 0.000 0.815 93 G HN 0.229 nan 8.290 nan 0.000 0.497 94 I N 0.124 120.670 120.570 -0.041 0.000 2.354 94 I HA 0.412 4.591 4.170 0.014 0.000 0.292 94 I C 0.574 176.635 176.117 -0.095 0.000 0.989 94 I CA -1.159 60.081 61.300 -0.099 0.000 1.188 94 I CB 1.556 39.500 38.000 -0.093 0.000 1.342 94 I HN 0.129 nan 8.210 nan 0.000 0.457 95 L N 7.725 128.896 121.223 -0.086 0.000 2.410 95 L HA 0.310 4.658 4.340 0.014 0.000 0.273 95 L C -0.351 176.454 176.870 -0.108 0.000 1.152 95 L CA 0.789 55.605 54.840 -0.039 0.000 0.855 95 L CB 0.508 42.604 42.059 0.063 0.000 1.129 95 L HN 0.634 nan 8.230 nan 0.000 0.463 96 M N 6.867 126.422 119.600 -0.076 0.000 2.197 96 M HA 0.474 4.962 4.480 0.014 0.000 0.301 96 M C -1.641 174.645 176.300 -0.025 0.000 0.987 96 M CA -0.404 54.844 55.300 -0.087 0.000 0.921 96 M CB 1.196 33.796 32.600 -0.000 0.000 1.569 96 M HN 0.549 nan 8.290 nan 0.000 0.431 97 I N 3.673 124.225 120.570 -0.030 0.000 2.390 97 I HA 0.226 4.404 4.170 0.014 0.000 0.283 97 I C 0.040 176.163 176.117 0.010 0.000 1.016 97 I CA -0.484 60.811 61.300 -0.009 0.000 1.151 97 I CB 1.954 39.938 38.000 -0.026 0.000 1.293 97 I HN 0.569 nan 8.210 nan 0.000 0.458 98 T N 7.437 122.010 114.554 0.032 0.000 2.771 98 T HA 0.352 4.711 4.350 0.014 0.000 0.291 98 T C -1.673 173.025 174.700 -0.003 0.000 0.954 98 T CA -1.672 60.436 62.100 0.013 0.000 1.045 98 T CB 1.115 69.998 68.868 0.024 0.000 0.917 98 T HN 0.403 nan 8.240 nan 0.000 0.484 99 P HA 0.342 nan 4.420 nan 0.000 0.262 99 P C 0.188 177.418 177.300 -0.117 0.000 1.304 99 P CA -0.036 63.036 63.100 -0.045 0.000 0.859 99 P CB 0.452 32.117 31.700 -0.059 0.000 1.310 100 A N -0.741 121.961 122.820 -0.196 0.000 2.189 100 A HA 0.533 4.861 4.320 0.014 0.000 0.177 100 A C 1.065 178.580 177.584 -0.115 0.000 1.745 100 A CA 0.366 52.212 52.037 -0.318 0.000 1.284 100 A CB -0.474 17.942 19.000 -0.975 0.000 1.508 100 A HN 0.151 nan 8.150 nan 0.000 0.440 101 A N 1.333 124.112 122.820 -0.069 0.000 2.491 101 A HA 0.454 4.783 4.320 0.014 0.000 0.261 101 A C 1.144 178.744 177.584 0.027 0.000 1.101 101 A CA 0.968 52.999 52.037 -0.011 0.000 0.772 101 A CB -0.309 18.690 19.000 -0.002 0.000 1.043 101 A HN 0.896 nan 8.150 nan 0.000 0.501 102 T N -0.041 114.543 114.554 0.050 0.000 3.044 102 T HA 0.470 4.828 4.350 0.014 0.000 0.260 102 T C 0.751 175.490 174.700 0.064 0.000 1.019 102 T CA 0.470 62.615 62.100 0.074 0.000 0.921 102 T CB -0.168 68.769 68.868 0.115 0.000 1.053 102 T HN 1.224 nan 8.240 nan 0.000 0.533 103 A N 3.191 126.037 122.820 0.044 0.000 2.548 103 A HA 0.429 4.758 4.320 0.014 0.000 0.247 103 A C -0.971 176.630 177.584 0.028 0.000 1.067 103 A CA -1.034 51.023 52.037 0.034 0.000 0.757 103 A CB 0.130 19.140 19.000 0.017 0.000 0.996 103 A HN 0.199 nan 8.150 nan 0.000 0.504 104 P HA -0.189 nan 4.420 nan 0.000 0.220 104 P C 1.289 178.589 177.300 -0.000 0.000 1.148 104 P CA 1.410 64.524 63.100 0.023 0.000 0.803 104 P CB 0.160 31.875 31.700 0.026 0.000 0.782 105 E N 0.029 120.222 120.200 -0.012 0.000 2.265 105 E HA -0.180 4.178 4.350 0.014 0.000 0.196 105 E C 1.871 178.428 176.600 -0.071 0.000 0.996 105 E CA 0.841 57.216 56.400 -0.041 0.000 0.832 105 E CB -1.268 28.407 29.700 -0.041 0.000 0.756 105 E HN 0.221 nan 8.360 nan 0.000 0.491 106 L N 2.606 123.801 121.223 -0.047 0.000 2.043 106 L HA -0.129 4.219 4.340 0.014 0.000 0.212 106 L C 2.119 178.946 176.870 -0.071 0.000 1.075 106 L CA 2.571 57.380 54.840 -0.053 0.000 0.752 106 L CB -0.699 41.356 42.059 -0.007 0.000 0.891 106 L HN 0.317 nan 8.230 nan 0.000 0.432 107 T N -3.912 110.622 114.554 -0.035 0.000 3.214 107 T HA 0.473 4.831 4.350 0.014 0.000 0.264 107 T C 0.919 175.597 174.700 -0.037 0.000 1.012 107 T CA 0.149 62.239 62.100 -0.018 0.000 0.901 107 T CB 0.044 68.932 68.868 0.034 0.000 1.070 107 T HN 0.282 nan 8.240 nan 0.000 0.561 108 A N 1.271 124.044 122.820 -0.078 0.000 2.465 108 A HA 0.429 4.758 4.320 0.014 0.000 0.255 108 A C 1.729 179.248 177.584 -0.108 0.000 1.274 108 A CA -0.558 51.439 52.037 -0.068 0.000 0.920 108 A CB -0.064 18.905 19.000 -0.052 0.000 1.033 108 A HN 0.438 nan 8.150 nan 0.000 0.516 109 R N -1.074 119.306 120.500 -0.200 0.000 2.472 109 R HA 0.311 4.659 4.340 0.014 0.000 0.279 109 R C 1.140 177.351 176.300 -0.148 0.000 0.953 109 R CA 0.533 56.473 56.100 -0.267 0.000 1.088 109 R CB 0.435 30.397 30.300 -0.564 0.000 1.197 109 R HN 0.568 nan 8.270 nan 0.000 0.536 110 G N 0.550 109.330 108.800 -0.033 0.000 2.176 110 G HA2 -0.324 3.645 3.960 0.014 0.000 0.253 110 G HA3 -0.324 3.645 3.960 0.014 0.000 0.253 110 G C 0.047 175.089 174.900 0.237 0.000 0.979 110 G CA -0.295 44.858 45.100 0.090 0.000 0.641 110 G HN 0.392 nan 8.290 nan 0.000 0.530 111 Y N 0.703 121.009 120.300 0.011 0.000 2.497 111 Y HA 0.157 4.715 4.550 0.014 0.000 0.334 111 Y C 1.909 177.817 175.900 0.012 0.000 1.199 111 Y CA -0.016 58.091 58.100 0.011 0.000 1.425 111 Y CB 0.519 38.987 38.460 0.013 0.000 1.291 111 Y HN 0.194 nan 8.280 nan 0.000 0.562 112 Q N 2.231 122.106 119.800 0.125 0.000 2.378 112 Q HA 0.113 4.462 4.340 0.014 0.000 0.216 112 Q C 0.838 176.856 176.000 0.031 0.000 0.892 112 Q CA 0.472 56.312 55.803 0.061 0.000 0.931 112 Q CB 0.642 29.395 28.738 0.026 0.000 1.086 112 Q HN 0.765 nan 8.270 nan 0.000 0.528 113 L N 1.132 122.372 121.223 0.027 0.000 2.818 113 L HA 0.281 4.629 4.340 0.014 0.000 0.243 113 L C -0.212 176.674 176.870 0.026 0.000 1.185 113 L CA -0.105 54.739 54.840 0.005 0.000 0.988 113 L CB 0.497 42.547 42.059 -0.015 0.000 1.292 113 L HN 0.004 nan 8.230 nan 0.000 0.519 114 I N 1.083 121.692 120.570 0.065 0.000 2.404 114 I HA 0.474 4.652 4.170 0.014 0.000 0.293 114 I C -0.355 175.784 176.117 0.037 0.000 0.992 114 I CA -0.455 60.891 61.300 0.078 0.000 1.149 114 I CB 1.724 39.810 38.000 0.145 0.000 1.315 114 I HN -0.063 nan 8.210 nan 0.000 0.446 115 L N 6.263 127.497 121.223 0.017 0.000 2.409 115 L HA 0.616 4.964 4.340 0.014 0.000 0.255 115 L C -0.187 176.755 176.870 0.120 0.000 1.027 115 L CA -0.544 54.311 54.840 0.025 0.000 0.834 115 L CB 2.118 44.046 42.059 -0.218 0.000 1.426 115 L HN 0.472 nan 8.230 nan 0.000 0.411 116 R N -0.815 119.841 120.500 0.260 0.000 2.807 116 R HA 0.716 5.065 4.340 0.014 0.000 0.276 116 R C -0.585 175.876 176.300 0.268 0.000 0.979 116 R CA -0.466 55.748 56.100 0.190 0.000 0.928 116 R CB 1.946 32.311 30.300 0.108 0.000 1.191 116 R HN 0.719 nan 8.270 nan 0.000 0.471 117 T N -3.318 111.317 114.554 0.135 0.000 3.288 117 T HA 0.097 4.455 4.350 0.014 0.000 0.293 117 T C 0.119 174.784 174.700 -0.058 0.000 1.008 117 T CA -0.366 61.785 62.100 0.085 0.000 0.929 117 T CB 0.413 69.371 68.868 0.152 0.000 1.152 117 T HN 0.439 nan 8.240 nan 0.000 0.517 118 T N 0.659 115.157 114.554 -0.093 0.000 2.863 118 T HA 0.673 5.032 4.350 0.014 0.000 0.285 118 T C 0.580 175.087 174.700 -0.321 0.000 1.009 118 T CA -0.202 61.814 62.100 -0.140 0.000 0.989 118 T CB 1.209 70.095 68.868 0.030 0.000 1.004 118 T HN 0.429 nan 8.240 nan 0.000 0.455 119 G N 3.074 111.522 108.800 -0.586 0.000 2.599 119 G HA2 0.578 4.547 3.960 0.014 0.000 0.264 119 G HA3 0.578 4.547 3.960 0.014 0.000 0.264 119 G C -0.684 174.266 174.900 0.083 0.000 1.200 119 G CA -0.582 44.221 45.100 -0.494 0.000 0.896 119 G HN 0.789 nan 8.290 nan 0.000 0.536 120 L N -0.021 121.346 121.223 0.239 0.000 2.322 120 L HA 0.301 4.650 4.340 0.014 0.000 0.269 120 L C 0.921 177.981 176.870 0.318 0.000 1.012 120 L CA -0.979 54.005 54.840 0.240 0.000 0.815 120 L CB 1.767 43.913 42.059 0.146 0.000 1.295 120 L HN 0.455 nan 8.230 nan 0.000 0.438 121 D N 0.396 120.941 120.400 0.241 0.000 2.133 121 D HA -0.183 4.465 4.640 0.014 0.000 0.195 121 D C 2.059 178.348 176.300 -0.018 0.000 0.997 121 D CA 2.026 56.114 54.000 0.146 0.000 0.840 121 D CB 0.098 41.022 40.800 0.206 0.000 0.947 121 D HN 0.696 nan 8.370 nan 0.000 0.452 122 S N 0.535 116.251 115.700 0.026 0.000 2.440 122 S HA -0.184 4.295 4.470 0.014 0.000 0.240 122 S C 1.348 175.929 174.600 -0.032 0.000 1.014 122 S CA 1.095 59.283 58.200 -0.021 0.000 0.980 122 S CB -0.144 63.063 63.200 0.013 0.000 0.775 122 S HN 0.123 nan 8.310 nan 0.000 0.499 123 D N 1.581 122.007 120.400 0.043 0.000 2.348 123 D HA -0.029 4.620 4.640 0.014 0.000 0.216 123 D C 1.970 178.206 176.300 -0.107 0.000 0.970 123 D CA 0.655 54.717 54.000 0.104 0.000 0.889 123 D CB -0.232 40.851 40.800 0.473 0.000 0.912 123 D HN 0.665 nan 8.370 nan 0.000 0.524 124 Q N 0.116 119.673 119.800 -0.405 0.000 2.230 124 Q HA -0.014 4.335 4.340 0.014 0.000 0.202 124 Q C 2.177 178.047 176.000 -0.216 0.000 0.963 124 Q CA 0.935 56.450 55.803 -0.480 0.000 0.866 124 Q CB -0.023 28.362 28.738 -0.589 0.000 0.931 124 Q HN 0.233 nan 8.270 nan 0.000 0.452 125 G N 2.198 110.885 108.800 -0.189 0.000 2.524 125 G HA2 -0.212 3.757 3.960 0.014 0.000 0.215 125 G HA3 -0.212 3.757 3.960 0.014 0.000 0.215 125 G C -1.000 173.810 174.900 -0.150 0.000 1.239 125 G CA 0.553 45.538 45.100 -0.191 0.000 0.798 125 G HN 0.272 nan 8.290 nan 0.000 0.557 126 P HA -0.033 nan 4.420 nan 0.000 0.216 126 P C 2.044 179.320 177.300 -0.041 0.000 1.150 126 P CA 1.725 64.790 63.100 -0.060 0.000 0.837 126 P CB -0.192 31.493 31.700 -0.024 0.000 0.786 127 T N -0.621 113.916 114.554 -0.029 0.000 2.708 127 T HA -0.164 4.194 4.350 0.014 0.000 0.266 127 T C 1.884 176.601 174.700 0.027 0.000 1.037 127 T CA 1.737 63.840 62.100 0.005 0.000 1.146 127 T CB -0.997 67.887 68.868 0.027 0.000 0.865 127 T HN 0.046 nan 8.240 nan 0.000 0.435 128 A N 1.661 124.481 122.820 -0.001 0.000 1.865 128 A HA 0.100 4.429 4.320 0.014 0.000 0.217 128 A C 2.697 180.291 177.584 0.018 0.000 1.191 128 A CA 2.042 54.108 52.037 0.049 0.000 0.623 128 A CB -1.319 17.682 19.000 0.003 0.000 0.826 128 A HN 0.512 nan 8.150 nan 0.000 0.444 129 A N -0.526 122.245 122.820 -0.082 0.000 1.917 129 A HA -0.237 4.091 4.320 0.014 0.000 0.219 129 A C 2.164 179.708 177.584 -0.067 0.000 1.182 129 A CA 2.198 54.176 52.037 -0.099 0.000 0.633 129 A CB -0.493 18.437 19.000 -0.118 0.000 0.819 129 A HN 0.560 nan 8.150 nan 0.000 0.448 130 K N -2.085 118.297 120.400 -0.031 0.000 2.057 130 K HA -0.160 4.168 4.320 0.014 0.000 0.206 130 K C 1.931 178.518 176.600 -0.022 0.000 1.050 130 K CA 1.581 57.852 56.287 -0.028 0.000 0.935 130 K CB -0.311 32.183 32.500 -0.009 0.000 0.715 130 K HN 0.588 nan 8.250 nan 0.000 0.439 131 Y N 1.131 121.386 120.300 -0.074 0.000 2.242 131 Y HA -0.148 4.411 4.550 0.014 0.000 0.291 131 Y C 1.724 177.560 175.900 -0.107 0.000 1.137 131 Y CA 1.338 59.398 58.100 -0.067 0.000 1.181 131 Y CB 0.062 38.506 38.460 -0.028 0.000 0.989 131 Y HN 0.001 nan 8.280 nan 0.000 0.527 132 I N -0.416 120.093 120.570 -0.101 0.000 2.163 132 I HA -0.337 3.841 4.170 0.014 0.000 0.240 132 I C 2.233 178.161 176.117 -0.314 0.000 1.081 132 I CA 1.327 62.446 61.300 -0.301 0.000 1.353 132 I CB -0.475 37.317 38.000 -0.347 0.000 1.054 132 I HN 0.213 nan 8.210 nan 0.000 0.407 133 L N 0.151 121.241 121.223 -0.222 0.000 2.083 133 L HA -0.211 4.138 4.340 0.014 0.000 0.209 133 L C 2.359 179.116 176.870 -0.188 0.000 1.083 133 L CA 1.573 56.303 54.840 -0.184 0.000 0.752 133 L CB -0.464 41.516 42.059 -0.132 0.000 0.899 133 L HN 0.324 nan 8.230 nan 0.000 0.433 134 E N -0.691 119.379 120.200 -0.216 0.000 2.127 134 E HA -0.092 4.266 4.350 0.014 0.000 0.191 134 E C 1.891 178.325 176.600 -0.276 0.000 0.964 134 E CA 0.495 56.768 56.400 -0.211 0.000 0.832 134 E CB 0.314 29.914 29.700 -0.167 0.000 0.790 134 E HN 0.177 nan 8.360 nan 0.000 0.465 135 K N -0.182 119.941 120.400 -0.463 0.000 2.287 135 K HA 0.087 4.415 4.320 0.014 0.000 0.199 135 K C 1.795 178.154 176.600 -0.402 0.000 1.061 135 K CA 0.268 56.252 56.287 -0.506 0.000 0.976 135 K CB 0.470 32.435 32.500 -0.891 0.000 0.898 135 K HN -0.097 nan 8.250 nan 0.000 0.492 136 V N 0.860 120.513 119.914 -0.434 0.000 2.374 136 V HA -0.012 4.117 4.120 0.014 0.000 0.241 136 V C 0.103 176.066 176.094 -0.218 0.000 1.034 136 V CA 0.401 62.540 62.300 -0.268 0.000 1.037 136 V CB -0.518 31.134 31.823 -0.285 0.000 0.682 136 V HN 0.332 nan 8.190 nan 0.000 0.463 137 K N 0.285 120.531 120.400 -0.256 0.000 3.393 137 K HA -0.141 4.187 4.320 0.014 0.000 0.272 137 K C -2.229 174.278 176.600 -0.155 0.000 1.004 137 K CA 0.278 56.451 56.287 -0.190 0.000 0.764 137 K CB -1.693 30.723 32.500 -0.141 0.000 1.373 137 K HN 0.512 nan 8.250 nan 0.000 0.458 138 P HA 0.003 nan 4.420 nan 0.000 0.274 138 P C 0.265 177.522 177.300 -0.072 0.000 1.256 138 P CA -0.105 62.929 63.100 -0.109 0.000 0.795 138 P CB 0.749 32.373 31.700 -0.127 0.000 1.038 139 Q N 0.071 119.854 119.800 -0.029 0.000 2.107 139 Q HA 0.069 4.418 4.340 0.014 0.000 0.195 139 Q C 0.436 176.429 176.000 -0.012 0.000 0.964 139 Q CA 0.954 56.744 55.803 -0.021 0.000 0.833 139 Q CB 0.203 28.936 28.738 -0.009 0.000 0.910 139 Q HN 0.421 nan 8.270 nan 0.000 0.465 140 R N 0.668 121.170 120.500 0.003 0.000 2.451 140 R HA 0.499 4.848 4.340 0.014 0.000 0.307 140 R C -1.131 175.172 176.300 0.005 0.000 0.965 140 R CA -0.207 55.898 56.100 0.008 0.000 0.865 140 R CB 1.629 31.942 30.300 0.021 0.000 1.174 140 R HN 0.046 nan 8.270 nan 0.000 0.455 141 I N 1.773 122.338 120.570 -0.009 0.000 2.460 141 I HA 0.616 4.795 4.170 0.014 0.000 0.298 141 I C -0.061 175.969 176.117 -0.146 0.000 0.989 141 I CA -0.829 60.469 61.300 -0.003 0.000 1.173 141 I CB 2.071 40.095 38.000 0.039 0.000 1.338 141 I HN 0.595 nan 8.210 nan 0.000 0.456 142 A N 6.759 129.420 122.820 -0.266 0.000 2.401 142 A HA 0.873 5.202 4.320 0.014 0.000 0.310 142 A C -0.904 176.501 177.584 -0.300 0.000 1.075 142 A CA -0.507 51.147 52.037 -0.639 0.000 0.746 142 A CB 1.180 19.433 19.000 -1.246 0.000 1.277 142 A HN 0.644 nan 8.150 nan 0.000 0.425 143 I N 1.959 122.392 120.570 -0.229 0.000 2.436 143 I HA 0.508 4.686 4.170 0.014 0.000 0.289 143 I C -0.911 175.097 176.117 -0.181 0.000 1.010 143 I CA -0.773 60.504 61.300 -0.038 0.000 1.098 143 I CB 2.020 40.115 38.000 0.159 0.000 1.266 143 I HN 0.346 nan 8.210 nan 0.000 0.434 144 V N 5.326 125.184 119.914 -0.093 0.000 2.823 144 V HA 0.575 4.703 4.120 0.014 0.000 0.312 144 V C -0.872 175.120 176.094 -0.171 0.000 1.072 144 V CA -0.665 61.565 62.300 -0.116 0.000 0.937 144 V CB 2.048 33.928 31.823 0.096 0.000 1.013 144 V HN 0.941 nan 8.190 nan 0.000 0.430 145 H N 0.076 118.973 119.070 -0.289 0.000 2.977 145 H HA 0.659 5.224 4.556 0.014 0.000 0.350 145 H C -0.629 174.578 175.328 -0.202 0.000 1.238 145 H CA -0.807 55.001 56.048 -0.400 0.000 1.124 145 H CB 1.312 30.885 29.762 -0.315 0.000 1.866 145 H HN 0.510 nan 8.280 nan 0.000 0.550 146 D N -0.296 120.059 120.400 -0.075 0.000 2.388 146 D HA 0.090 4.739 4.640 0.014 0.000 0.221 146 D C -0.004 176.374 176.300 0.130 0.000 1.133 146 D CA -0.447 53.578 54.000 0.042 0.000 0.831 146 D CB -0.112 40.742 40.800 0.089 0.000 0.962 146 D HN 0.745 nan 8.370 nan 0.000 0.502 147 K N -1.208 119.388 120.400 0.327 0.000 3.529 147 K HA -0.229 4.100 4.320 0.014 0.000 0.313 147 K C -0.022 176.678 176.600 0.167 0.000 1.316 147 K CA 1.028 57.492 56.287 0.296 0.000 0.988 147 K CB -1.253 31.350 32.500 0.172 0.000 1.252 147 K HN 0.423 nan 8.250 nan 0.000 0.438 148 Q N 0.252 120.133 119.800 0.136 0.000 2.221 148 Q HA 0.101 4.449 4.340 0.014 0.000 0.242 148 Q C 1.240 177.294 176.000 0.090 0.000 0.940 148 Q CA -0.313 55.562 55.803 0.121 0.000 0.896 148 Q CB 0.920 29.757 28.738 0.165 0.000 1.226 148 Q HN 0.140 nan 8.270 nan 0.000 0.463 149 Q N 0.313 120.174 119.800 0.103 0.000 2.096 149 Q HA -0.304 4.045 4.340 0.014 0.000 0.208 149 Q C 1.514 177.568 176.000 0.092 0.000 0.993 149 Q CA 2.130 57.984 55.803 0.084 0.000 0.862 149 Q CB -0.813 27.984 28.738 0.098 0.000 0.915 149 Q HN 0.736 nan 8.270 nan 0.000 0.416 150 Y N 1.338 121.634 120.300 -0.007 0.000 2.070 150 Y HA -0.064 4.494 4.550 0.014 0.000 0.279 150 Y C 2.498 178.320 175.900 -0.129 0.000 1.134 150 Y CA 2.152 60.223 58.100 -0.048 0.000 1.113 150 Y CB -0.928 37.520 38.460 -0.020 0.000 0.981 150 Y HN 0.172 nan 8.280 nan 0.000 0.487 151 G N -0.512 108.185 108.800 -0.172 0.000 2.446 151 G HA2 -0.335 3.633 3.960 0.014 0.000 0.217 151 G HA3 -0.335 3.633 3.960 0.014 0.000 0.217 151 G C 1.575 176.331 174.900 -0.239 0.000 1.168 151 G CA 1.004 45.909 45.100 -0.324 0.000 0.771 151 G HN 0.547 nan 8.290 nan 0.000 0.551 152 E N 0.157 120.244 120.200 -0.188 0.000 2.077 152 E HA -0.027 4.331 4.350 0.014 0.000 0.193 152 E C 2.650 179.129 176.600 -0.202 0.000 0.989 152 E CA 1.100 57.300 56.400 -0.333 0.000 0.800 152 E CB -0.560 28.941 29.700 -0.332 0.000 0.746 152 E HN 0.311 nan 8.360 nan 0.000 0.452 153 G N 1.076 109.790 108.800 -0.144 0.000 2.418 153 G HA2 -0.247 3.721 3.960 0.014 0.000 0.217 153 G HA3 -0.247 3.721 3.960 0.014 0.000 0.217 153 G C 1.569 176.388 174.900 -0.135 0.000 1.158 153 G CA 0.752 45.783 45.100 -0.114 0.000 0.771 153 G HN 0.219 nan 8.290 nan 0.000 0.545 154 L N 0.560 121.667 121.223 -0.194 0.000 2.046 154 L HA -0.045 4.304 4.340 0.014 0.000 0.208 154 L C 3.410 180.205 176.870 -0.126 0.000 1.077 154 L CA 0.969 55.693 54.840 -0.193 0.000 0.747 154 L CB -0.341 41.554 42.059 -0.273 0.000 0.896 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 A N 0.089 122.886 122.820 -0.038 0.000 1.902 155 A HA -0.196 4.132 4.320 0.014 0.000 0.217 155 A C 2.364 180.035 177.584 0.146 0.000 1.181 155 A CA 1.397 53.488 52.037 0.090 0.000 0.623 155 A CB -0.430 18.635 19.000 0.109 0.000 0.818 155 A HN 0.321 nan 8.150 nan 0.000 0.443 156 R N -0.550 119.998 120.500 0.079 0.000 2.092 156 R HA -0.046 4.303 4.340 0.014 0.000 0.231 156 R C 2.462 178.703 176.300 -0.099 0.000 1.119 156 R CA 1.113 57.186 56.100 -0.044 0.000 0.970 156 R CB -0.444 29.788 30.300 -0.113 0.000 0.864 156 R HN 0.512 nan 8.270 nan 0.000 0.440 157 A N 0.769 123.522 122.820 -0.111 0.000 1.902 157 A HA -0.103 4.225 4.320 0.014 0.000 0.217 157 A C 2.353 179.845 177.584 -0.154 0.000 1.181 157 A CA 1.258 53.219 52.037 -0.126 0.000 0.623 157 A CB -0.503 18.420 19.000 -0.128 0.000 0.818 157 A HN 0.106 nan 8.150 nan 0.000 0.443 158 V N 0.192 119.973 119.914 -0.222 0.000 2.343 158 V HA -0.324 3.804 4.120 0.014 0.000 0.247 158 V C 2.749 178.747 176.094 -0.160 0.000 1.051 158 V CA 2.359 64.488 62.300 -0.285 0.000 1.036 158 V CB -0.771 30.691 31.823 -0.601 0.000 0.654 158 V HN 0.804 nan 8.190 nan 0.000 0.451 159 Q N -0.324 119.422 119.800 -0.090 0.000 2.050 159 Q HA -0.266 4.082 4.340 0.014 0.000 0.202 159 Q C 2.077 178.024 176.000 -0.090 0.000 0.980 159 Q CA 2.186 57.956 55.803 -0.055 0.000 0.840 159 Q CB -0.253 28.449 28.738 -0.060 0.000 0.898 159 Q HN 0.645 nan 8.270 nan 0.000 0.424 160 D N -0.670 119.666 120.400 -0.107 0.000 2.123 160 D HA -0.144 4.505 4.640 0.014 0.000 0.196 160 D C 1.736 177.986 176.300 -0.083 0.000 0.992 160 D CA 1.439 55.382 54.000 -0.095 0.000 0.833 160 D CB -0.135 40.610 40.800 -0.093 0.000 0.954 160 D HN 0.517 nan 8.370 nan 0.000 0.455 161 G N 0.930 109.675 108.800 -0.092 0.000 2.422 161 G HA2 -0.177 3.791 3.960 0.014 0.000 0.218 161 G HA3 -0.177 3.791 3.960 0.014 0.000 0.218 161 G C 1.840 176.690 174.900 -0.084 0.000 1.146 161 G CA 0.130 45.179 45.100 -0.086 0.000 0.769 161 G HN 0.211 nan 8.290 nan 0.000 0.547 162 L N -0.253 120.917 121.223 -0.090 0.000 2.109 162 L HA 0.008 4.357 4.340 0.014 0.000 0.207 162 L C 2.953 179.783 176.870 -0.067 0.000 1.086 162 L CA 1.029 55.819 54.840 -0.084 0.000 0.760 162 L CB -0.265 41.746 42.059 -0.080 0.000 0.910 162 L HN 0.181 nan 8.230 nan 0.000 0.437 163 K N 0.321 120.684 120.400 -0.061 0.000 2.026 163 K HA -0.233 4.095 4.320 0.014 0.000 0.208 163 K C 2.119 178.688 176.600 -0.051 0.000 1.048 163 K CA 1.351 57.607 56.287 -0.052 0.000 0.929 163 K CB -0.102 32.365 32.500 -0.055 0.000 0.713 163 K HN 0.000 nan 8.250 nan 0.000 0.439 164 K N 0.670 121.037 120.400 -0.054 0.000 2.074 164 K HA -0.138 4.191 4.320 0.014 0.000 0.209 164 K C 1.680 178.250 176.600 -0.049 0.000 1.048 164 K CA 1.733 57.991 56.287 -0.049 0.000 0.926 164 K CB -0.372 32.098 32.500 -0.051 0.000 0.713 164 K HN 0.251 nan 8.250 nan 0.000 0.444 165 G N -0.467 108.299 108.800 -0.057 0.000 3.181 165 G HA2 -0.056 3.913 3.960 0.014 0.000 0.219 165 G HA3 -0.056 3.913 3.960 0.014 0.000 0.219 165 G C -0.467 174.399 174.900 -0.056 0.000 1.182 165 G CA 0.010 45.075 45.100 -0.059 0.000 0.791 165 G HN 0.437 nan 8.290 nan 0.000 0.537 166 N N -0.823 117.847 118.700 -0.049 0.000 2.758 166 N HA -0.158 4.591 4.740 0.014 0.000 0.248 166 N C 0.528 176.009 175.510 -0.047 0.000 1.076 166 N CA 0.828 53.852 53.050 -0.043 0.000 0.696 166 N CB -1.462 37.002 38.487 -0.038 0.000 0.979 166 N HN 0.641 nan 8.380 nan 0.000 0.550 167 A N 0.512 123.299 122.820 -0.055 0.000 2.302 167 A HA 0.352 4.681 4.320 0.014 0.000 0.285 167 A C 0.754 178.313 177.584 -0.042 0.000 1.105 167 A CA -0.474 51.526 52.037 -0.061 0.000 0.816 167 A CB 0.527 19.476 19.000 -0.084 0.000 1.067 167 A HN 0.387 nan 8.150 nan 0.000 0.489 168 N N 1.976 120.654 118.700 -0.037 0.000 2.602 168 N HA 0.281 5.029 4.740 0.014 0.000 0.238 168 N C -1.106 174.400 175.510 -0.007 0.000 1.084 168 N CA -0.315 52.725 53.050 -0.016 0.000 0.952 168 N CB 0.326 38.808 38.487 -0.008 0.000 1.244 168 N HN 0.298 nan 8.380 nan 0.000 0.512 169 V N 4.791 124.707 119.914 0.003 0.000 2.356 169 V HA 0.029 4.158 4.120 0.014 0.000 0.258 169 V C 1.542 177.665 176.094 0.048 0.000 1.065 169 V CA -0.343 61.966 62.300 0.015 0.000 0.935 169 V CB 0.953 32.794 31.823 0.031 0.000 1.061 169 V HN 0.476 nan 8.190 nan 0.000 0.484 170 V N 5.307 125.249 119.914 0.046 0.000 2.307 170 V HA -0.056 4.073 4.120 0.014 0.000 0.245 170 V C 0.582 176.844 176.094 0.279 0.000 1.045 170 V CA 1.901 64.285 62.300 0.140 0.000 1.024 170 V CB -0.636 31.290 31.823 0.173 0.000 0.651 170 V HN 0.858 nan 8.190 nan 0.000 0.449 171 F N -2.785 117.220 119.950 0.091 0.000 2.668 171 F HA 0.686 5.222 4.527 0.015 0.000 0.309 171 F C -1.355 174.557 175.800 0.187 0.000 1.117 171 F CA -1.993 56.079 58.000 0.121 0.000 0.951 171 F CB 1.715 40.765 39.000 0.083 0.000 1.323 171 F HN -0.127 nan 8.300 nan 0.000 0.451 172 F N 2.235 122.374 119.950 0.316 0.000 2.507 172 F HA 0.681 5.216 4.527 0.014 0.000 0.328 172 F C -1.510 174.467 175.800 0.294 0.000 1.136 172 F CA -0.209 57.922 58.000 0.219 0.000 0.930 172 F CB 1.207 40.294 39.000 0.144 0.000 1.166 172 F HN 0.752 nan 8.300 nan 0.000 0.436 173 D N 2.855 123.183 120.400 -0.119 0.000 2.602 173 D HA 0.620 5.269 4.640 0.014 0.000 0.236 173 D C -0.996 175.044 176.300 -0.434 0.000 1.209 173 D CA -0.356 53.600 54.000 -0.074 0.000 0.831 173 D CB 2.424 43.309 40.800 0.142 0.000 1.478 173 D HN 0.801 nan 8.370 nan 0.000 0.438 174 G N 0.204 108.750 108.800 -0.422 0.000 2.448 174 G HA2 0.662 4.631 3.960 0.014 0.000 0.324 174 G HA3 0.662 4.631 3.960 0.014 0.000 0.324 174 G C -0.529 174.239 174.900 -0.219 0.000 1.203 174 G CA -0.647 44.054 45.100 -0.665 0.000 0.954 174 G HN 0.559 nan 8.290 nan 0.000 0.480 175 I N -1.995 118.499 120.570 -0.128 0.000 3.170 175 I HA 0.748 4.927 4.170 0.014 0.000 0.312 175 I C -0.160 176.006 176.117 0.081 0.000 1.085 175 I CA -0.955 60.379 61.300 0.058 0.000 0.999 175 I CB 2.178 40.300 38.000 0.204 0.000 1.233 175 I HN 0.262 nan 8.210 nan 0.000 0.467 176 T N 2.823 117.449 114.554 0.121 0.000 2.744 176 T HA 0.627 4.986 4.350 0.014 0.000 0.291 176 T C 0.094 174.880 174.700 0.143 0.000 0.957 176 T CA -0.354 61.807 62.100 0.102 0.000 1.002 176 T CB 0.948 69.850 68.868 0.057 0.000 0.919 176 T HN 0.833 nan 8.240 nan 0.000 0.468 177 A N 2.475 125.377 122.820 0.136 0.000 2.492 177 A HA 0.554 4.883 4.320 0.014 0.000 0.254 177 A C 1.513 179.160 177.584 0.105 0.000 1.091 177 A CA 0.419 52.546 52.037 0.151 0.000 0.768 177 A CB -0.633 18.459 19.000 0.152 0.000 1.028 177 A HN 1.390 nan 8.150 nan 0.000 0.498 178 G N 1.723 110.584 108.800 0.102 0.000 2.278 178 G HA2 -0.165 3.803 3.960 0.014 0.000 0.210 178 G HA3 -0.165 3.803 3.960 0.014 0.000 0.210 178 G C 0.193 175.102 174.900 0.015 0.000 1.000 178 G CA 0.251 45.379 45.100 0.048 0.000 0.635 178 G HN 0.852 nan 8.290 nan 0.000 0.495 179 E N 0.656 120.862 120.200 0.010 0.000 2.383 179 E HA 0.621 4.980 4.350 0.014 0.000 0.264 179 E C 1.152 177.608 176.600 -0.240 0.000 1.050 179 E CA 0.187 56.504 56.400 -0.138 0.000 0.896 179 E CB 0.685 30.264 29.700 -0.202 0.000 0.982 179 E HN 0.341 nan 8.360 nan 0.000 0.424 180 K N 1.437 121.636 120.400 -0.336 0.000 2.402 180 K HA 0.104 4.433 4.320 0.014 0.000 0.203 180 K C -0.562 175.745 176.600 -0.489 0.000 1.077 180 K CA -0.020 56.092 56.287 -0.292 0.000 1.051 180 K CB 0.688 33.117 32.500 -0.117 0.000 0.907 180 K HN 0.401 nan 8.250 nan 0.000 0.554 181 D N -0.287 119.702 120.400 -0.684 0.000 2.344 181 D HA 0.199 4.848 4.640 0.014 0.000 0.239 181 D C -0.721 175.109 176.300 -0.782 0.000 1.064 181 D CA -0.556 53.126 54.000 -0.530 0.000 0.829 181 D CB 0.605 41.240 40.800 -0.275 0.000 1.129 181 D HN -0.114 nan 8.370 nan 0.000 0.506 182 F N 2.093 122.016 119.950 -0.044 0.000 2.850 182 F HA 0.145 4.680 4.527 0.014 0.000 0.329 182 F C 2.063 177.849 175.800 -0.023 0.000 1.182 182 F CA -0.420 57.557 58.000 -0.038 0.000 1.270 182 F CB 0.046 39.010 39.000 -0.060 0.000 0.979 182 F HN 0.357 nan 8.300 nan 0.000 0.506 183 S N -1.259 114.470 115.700 0.048 0.000 2.374 183 S HA -0.290 4.188 4.470 0.014 0.000 0.227 183 S C 2.314 176.942 174.600 0.047 0.000 1.037 183 S CA 2.083 60.306 58.200 0.039 0.000 1.024 183 S CB -0.931 62.269 63.200 -0.001 0.000 0.861 183 S HN 0.482 nan 8.310 nan 0.000 0.456 184 T N 1.283 115.857 114.554 0.034 0.000 2.746 184 T HA -0.049 4.309 4.350 0.014 0.000 0.267 184 T C 1.739 176.469 174.700 0.050 0.000 1.039 184 T CA 1.353 63.468 62.100 0.026 0.000 1.142 184 T CB -0.657 68.214 68.868 0.004 0.000 0.866 184 T HN 0.302 nan 8.240 nan 0.000 0.444 185 L N 1.255 122.541 121.223 0.106 0.000 2.017 185 L HA 0.060 4.409 4.340 0.014 0.000 0.208 185 L C 2.618 179.569 176.870 0.135 0.000 1.073 185 L CA 1.637 56.557 54.840 0.134 0.000 0.745 185 L CB -0.834 41.341 42.059 0.192 0.000 0.894 185 L HN 0.196 nan 8.230 nan 0.000 0.432 186 V N 0.266 120.258 119.914 0.130 0.000 2.392 186 V HA -0.306 3.823 4.120 0.014 0.000 0.249 186 V C 2.822 178.969 176.094 0.087 0.000 1.059 186 V CA 1.624 63.993 62.300 0.115 0.000 1.051 186 V CB -1.543 30.339 31.823 0.099 0.000 0.658 186 V HN 0.623 nan 8.190 nan 0.000 0.455 187 A N 0.005 122.863 122.820 0.063 0.000 1.902 187 A HA -0.261 4.067 4.320 0.014 0.000 0.217 187 A C 2.429 180.037 177.584 0.039 0.000 1.181 187 A CA 2.079 54.141 52.037 0.041 0.000 0.623 187 A CB -0.563 18.450 19.000 0.022 0.000 0.818 187 A HN 0.491 nan 8.150 nan 0.000 0.443 188 R N -0.371 120.150 120.500 0.034 0.000 2.092 188 R HA -0.030 4.319 4.340 0.014 0.000 0.231 188 R C 1.913 178.278 176.300 0.108 0.000 1.119 188 R CA 1.324 57.429 56.100 0.010 0.000 0.970 188 R CB -0.367 29.873 30.300 -0.100 0.000 0.864 188 R HN 0.539 nan 8.270 nan 0.000 0.440 189 L N 0.519 121.841 121.223 0.166 0.000 2.093 189 L HA -0.153 4.196 4.340 0.014 0.000 0.208 189 L C 2.679 179.612 176.870 0.105 0.000 1.085 189 L CA 1.441 56.387 54.840 0.178 0.000 0.755 189 L CB -0.410 41.731 42.059 0.137 0.000 0.904 189 L HN 0.204 nan 8.230 nan 0.000 0.435 190 K N 0.759 121.207 120.400 0.079 0.000 2.007 190 K HA -0.211 4.117 4.320 0.014 0.000 0.206 190 K C 2.300 178.930 176.600 0.051 0.000 1.047 190 K CA 1.278 57.598 56.287 0.056 0.000 0.937 190 K CB -0.011 32.517 32.500 0.047 0.000 0.718 190 K HN 0.074 nan 8.250 nan 0.000 0.438 191 K N 1.057 121.485 120.400 0.046 0.000 2.074 191 K HA -0.191 4.137 4.320 0.014 0.000 0.209 191 K C 0.903 177.530 176.600 0.045 0.000 1.048 191 K CA 1.935 58.243 56.287 0.034 0.000 0.926 191 K CB 0.001 32.512 32.500 0.018 0.000 0.713 191 K HN 0.265 nan 8.250 nan 0.000 0.444 192 E N 0.325 120.569 120.200 0.074 0.000 2.465 192 E HA 0.027 4.385 4.350 0.014 0.000 0.191 192 E C -0.719 175.937 176.600 0.095 0.000 1.053 192 E CA -0.103 56.356 56.400 0.099 0.000 0.869 192 E CB -0.109 29.686 29.700 0.159 0.000 0.977 192 E HN 0.408 nan 8.360 nan 0.000 0.483 193 N N 1.350 120.092 118.700 0.070 0.000 2.725 193 N HA -0.154 4.594 4.740 0.014 0.000 0.251 193 N C -0.885 174.651 175.510 0.043 0.000 1.031 193 N CA 0.247 53.326 53.050 0.049 0.000 0.720 193 N CB -0.615 37.895 38.487 0.038 0.000 0.930 193 N HN 0.176 nan 8.380 nan 0.000 0.543 194 I N 1.264 121.861 120.570 0.045 0.000 2.396 194 I HA 0.040 4.218 4.170 0.014 0.000 0.289 194 I C 1.368 177.461 176.117 -0.040 0.000 1.056 194 I CA -0.020 61.280 61.300 0.000 0.000 1.365 194 I CB 0.871 38.859 38.000 -0.020 0.000 1.407 194 I HN 0.296 nan 8.210 nan 0.000 0.509 195 D N 5.280 125.667 120.400 -0.022 0.000 2.379 195 D HA 0.005 4.653 4.640 0.014 0.000 0.208 195 D C -0.040 176.259 176.300 -0.001 0.000 1.065 195 D CA 0.160 54.151 54.000 -0.015 0.000 0.848 195 D CB 0.294 41.106 40.800 0.021 0.000 0.949 195 D HN 0.263 nan 8.370 nan 0.000 0.509 196 F N 0.565 120.399 119.950 -0.193 0.000 2.588 196 F HA 0.487 5.022 4.527 0.014 0.000 0.314 196 F C -1.803 173.832 175.800 -0.275 0.000 1.134 196 F CA -0.935 56.933 58.000 -0.219 0.000 0.961 196 F CB 2.049 40.981 39.000 -0.113 0.000 1.239 196 F HN -0.289 nan 8.300 nan 0.000 0.448 197 V N 6.239 125.614 119.914 -0.897 0.000 2.588 197 V HA 0.317 4.446 4.120 0.014 0.000 0.304 197 V C -1.477 174.347 176.094 -0.450 0.000 1.042 197 V CA -0.882 61.077 62.300 -0.568 0.000 0.877 197 V CB 1.842 33.251 31.823 -0.689 0.000 0.996 197 V HN 0.663 nan 8.190 nan 0.000 0.425 198 Y N 5.290 125.505 120.300 -0.142 0.000 2.331 198 Y HA 0.579 5.138 4.550 0.014 0.000 0.338 198 Y C -1.045 174.871 175.900 0.028 0.000 0.976 198 Y CA -0.721 57.377 58.100 -0.003 0.000 1.137 198 Y CB 1.208 39.739 38.460 0.119 0.000 1.172 198 Y HN 0.673 nan 8.280 nan 0.000 0.478 199 Y N 5.392 125.347 120.300 -0.576 0.000 2.328 199 Y HA 0.588 5.146 4.550 0.014 0.000 0.337 199 Y C 0.014 175.598 175.900 -0.528 0.000 0.966 199 Y CA -0.958 56.909 58.100 -0.388 0.000 1.136 199 Y CB 1.291 39.581 38.460 -0.283 0.000 1.170 199 Y HN 0.839 nan 8.280 nan 0.000 0.470 200 G N 3.602 111.909 108.800 -0.821 0.000 2.475 200 G HA2 0.535 4.503 3.960 0.014 0.000 0.322 200 G HA3 0.535 4.503 3.960 0.014 0.000 0.322 200 G C -0.155 174.194 174.900 -0.919 0.000 1.044 200 G CA 0.224 44.949 45.100 -0.625 0.000 1.047 200 G HN 1.123 nan 8.290 nan 0.000 0.436 201 G N 1.112 109.450 108.800 -0.769 0.000 2.392 201 G HA2 0.422 4.391 3.960 0.014 0.000 0.260 201 G HA3 0.422 4.391 3.960 0.014 0.000 0.260 201 G C -1.723 172.942 174.900 -0.391 0.000 1.226 201 G CA -0.739 44.001 45.100 -0.600 0.000 0.913 201 G HN 0.361 nan 8.290 nan 0.000 0.483 202 Y N 0.155 120.566 120.300 0.186 0.000 2.602 202 Y HA 0.465 5.023 4.550 0.014 0.000 0.330 202 Y C 2.001 177.931 175.900 0.050 0.000 1.114 202 Y CA -0.200 57.967 58.100 0.111 0.000 1.182 202 Y CB 0.937 39.405 38.460 0.013 0.000 1.305 202 Y HN 0.729 nan 8.280 nan 0.000 0.502 203 H N -0.844 118.322 119.070 0.160 0.000 2.422 203 H HA -0.056 4.509 4.556 0.015 0.000 0.298 203 H C -1.471 173.845 175.328 -0.020 0.000 1.098 203 H CA 1.607 57.653 56.048 -0.003 0.000 1.315 203 H CB -1.610 28.117 29.762 -0.060 0.000 1.382 203 H HN 0.436 nan 8.280 nan 0.000 0.523 204 P HA -0.101 nan 4.420 nan 0.000 0.215 204 P C 1.456 178.688 177.300 -0.112 0.000 1.157 204 P CA 1.723 64.666 63.100 -0.262 0.000 0.868 204 P CB 0.097 31.648 31.700 -0.247 0.000 0.788 205 E N -1.246 118.902 120.200 -0.087 0.000 2.072 205 E HA -0.144 4.214 4.350 0.014 0.000 0.191 205 E C 1.966 178.265 176.600 -0.502 0.000 0.985 205 E CA 1.018 57.309 56.400 -0.182 0.000 0.801 205 E CB -1.005 28.629 29.700 -0.111 0.000 0.750 205 E HN 0.115 nan 8.360 nan 0.000 0.452 206 M N 0.230 119.537 119.600 -0.488 0.000 2.108 206 M HA -0.074 4.415 4.480 0.014 0.000 0.261 206 M C 2.006 178.036 176.300 -0.451 0.000 1.066 206 M CA 2.124 57.064 55.300 -0.600 0.000 1.107 206 M CB -0.658 31.728 32.600 -0.358 0.000 1.356 206 M HN 0.164 nan 8.290 nan 0.000 0.406 207 G N -0.740 107.904 108.800 -0.261 0.000 2.422 207 G HA2 -0.207 3.762 3.960 0.014 0.000 0.218 207 G HA3 -0.207 3.762 3.960 0.014 0.000 0.218 207 G C 1.430 176.228 174.900 -0.169 0.000 1.146 207 G CA 0.652 45.646 45.100 -0.176 0.000 0.769 207 G HN 0.481 nan 8.290 nan 0.000 0.547 208 Q N 0.249 119.965 119.800 -0.140 0.000 2.016 208 Q HA 0.024 4.372 4.340 0.014 0.000 0.200 208 Q C 2.778 178.711 176.000 -0.112 0.000 0.978 208 Q CA 0.794 56.588 55.803 -0.016 0.000 0.833 208 Q CB -0.391 28.515 28.738 0.280 0.000 0.895 208 Q HN 0.566 nan 8.270 nan 0.000 0.427 209 I N 0.739 121.054 120.570 -0.424 0.000 2.163 209 I HA -0.308 3.870 4.170 0.014 0.000 0.243 209 I C 2.385 178.207 176.117 -0.492 0.000 1.085 209 I CA 1.009 61.982 61.300 -0.545 0.000 1.347 209 I CB -0.372 37.093 38.000 -0.892 0.000 1.044 209 I HN 0.131 nan 8.210 nan 0.000 0.408 210 L N 0.068 120.944 121.223 -0.578 0.000 2.017 210 L HA -0.234 4.115 4.340 0.014 0.000 0.208 210 L C 2.817 179.539 176.870 -0.246 0.000 1.073 210 L CA 1.516 56.041 54.840 -0.526 0.000 0.745 210 L CB -0.501 41.293 42.059 -0.442 0.000 0.894 210 L HN 0.154 nan 8.230 nan 0.000 0.432 211 R N -0.432 119.971 120.500 -0.162 0.000 2.070 211 R HA -0.191 4.157 4.340 0.014 0.000 0.233 211 R C 2.365 178.639 176.300 -0.044 0.000 1.137 211 R CA 1.614 57.669 56.100 -0.074 0.000 0.945 211 R CB -0.304 29.970 30.300 -0.045 0.000 0.845 211 R HN 0.410 nan 8.270 nan 0.000 0.430 212 Q N -0.451 119.328 119.800 -0.035 0.000 2.124 212 Q HA -0.103 4.246 4.340 0.014 0.000 0.202 212 Q C 2.165 178.174 176.000 0.014 0.000 0.977 212 Q CA 1.506 57.313 55.803 0.007 0.000 0.850 212 Q CB -0.111 28.660 28.738 0.055 0.000 0.901 212 Q HN 0.394 nan 8.270 nan 0.000 0.429 213 A N 1.037 123.852 122.820 -0.009 0.000 1.898 213 A HA -0.156 4.172 4.320 0.014 0.000 0.216 213 A C 2.004 179.626 177.584 0.063 0.000 1.181 213 A CA 1.049 53.124 52.037 0.063 0.000 0.620 213 A CB -0.200 18.887 19.000 0.144 0.000 0.819 213 A HN 0.108 nan 8.150 nan 0.000 0.442 214 R N -0.316 120.200 120.500 0.026 0.000 2.090 214 R HA 0.044 4.392 4.340 0.014 0.000 0.228 214 R C 2.364 178.680 176.300 0.027 0.000 1.110 214 R CA 1.268 57.388 56.100 0.033 0.000 0.973 214 R CB -1.237 29.072 30.300 0.015 0.000 0.869 214 R HN 0.514 nan 8.270 nan 0.000 0.440 215 A N 1.287 124.117 122.820 0.018 0.000 1.933 215 A HA -0.046 4.283 4.320 0.014 0.000 0.218 215 A C 2.060 179.658 177.584 0.024 0.000 1.175 215 A CA 1.699 53.746 52.037 0.018 0.000 0.628 215 A CB -0.397 18.611 19.000 0.013 0.000 0.814 215 A HN 0.304 nan 8.150 nan 0.000 0.444 216 A N -1.519 121.319 122.820 0.031 0.000 2.276 216 A HA 0.419 4.747 4.320 0.014 0.000 0.212 216 A C 1.686 179.292 177.584 0.036 0.000 1.230 216 A CA 1.074 53.132 52.037 0.034 0.000 0.844 216 A CB -1.236 17.789 19.000 0.041 0.000 0.860 216 A HN 1.899 nan 8.150 nan 0.000 0.486 217 G N -1.041 107.781 108.800 0.036 0.000 2.153 217 G HA2 -0.235 3.733 3.960 0.014 0.000 0.252 217 G HA3 -0.235 3.733 3.960 0.014 0.000 0.252 217 G C 0.099 175.025 174.900 0.043 0.000 0.994 217 G CA 0.376 45.498 45.100 0.036 0.000 0.698 217 G HN 0.472 nan 8.290 nan 0.000 0.521 218 L N -0.685 120.572 121.223 0.057 0.000 2.397 218 L HA 0.383 4.731 4.340 0.014 0.000 0.271 218 L C 1.443 178.352 176.870 0.065 0.000 1.148 218 L CA -0.060 54.818 54.840 0.062 0.000 0.825 218 L CB 1.020 43.131 42.059 0.087 0.000 1.117 218 L HN 0.078 nan 8.230 nan 0.000 0.456 219 K N 0.466 120.892 120.400 0.043 0.000 2.372 219 K HA 0.126 4.454 4.320 0.014 0.000 0.200 219 K C 0.067 176.680 176.600 0.022 0.000 1.022 219 K CA -0.157 56.155 56.287 0.042 0.000 1.125 219 K CB 0.400 32.920 32.500 0.034 0.000 0.855 219 K HN 0.596 nan 8.250 nan 0.000 0.524 220 T N 2.064 116.608 114.554 -0.017 0.000 2.923 220 T HA -0.095 4.263 4.350 0.014 0.000 0.304 220 T C 0.133 174.706 174.700 -0.212 0.000 1.044 220 T CA 0.348 62.347 62.100 -0.169 0.000 1.141 220 T CB 0.536 69.198 68.868 -0.343 0.000 1.023 220 T HN 0.099 nan 8.240 nan 0.000 0.533 221 Q N 2.149 121.794 119.800 -0.259 0.000 2.279 221 Q HA 0.473 4.822 4.340 0.014 0.000 0.256 221 Q C -1.458 174.163 176.000 -0.632 0.000 0.937 221 Q CA -0.124 55.557 55.803 -0.204 0.000 0.933 221 Q CB 0.261 29.029 28.738 0.049 0.000 1.189 221 Q HN 0.540 nan 8.270 nan 0.000 0.417 222 F N 2.968 122.715 119.950 -0.338 0.000 2.483 222 F HA 0.634 5.169 4.527 0.014 0.000 0.329 222 F C 0.145 175.716 175.800 -0.381 0.000 1.064 222 F CA -0.810 56.926 58.000 -0.440 0.000 0.986 222 F CB 1.785 40.611 39.000 -0.290 0.000 1.218 222 F HN 0.527 nan 8.300 nan 0.000 0.484 223 M N 1.236 120.724 119.600 -0.187 0.000 2.413 223 M HA 0.709 5.197 4.480 0.014 0.000 0.287 223 M C -1.292 174.839 176.300 -0.281 0.000 1.186 223 M CA -0.169 55.085 55.300 -0.076 0.000 0.927 223 M CB 2.343 35.074 32.600 0.219 0.000 1.715 223 M HN 0.717 nan 8.290 nan 0.000 0.478 224 G N 2.837 111.487 108.800 -0.250 0.000 2.708 224 G HA2 0.819 4.787 3.960 0.014 0.000 0.289 224 G HA3 0.819 4.787 3.960 0.014 0.000 0.289 224 G C -3.572 171.211 174.900 -0.195 0.000 1.416 224 G CA -1.087 43.757 45.100 -0.427 0.000 0.829 224 G HN 0.411 nan 8.290 nan 0.000 0.480 225 P HA 0.267 nan 4.420 nan 0.000 0.279 225 P C 0.652 177.982 177.300 0.049 0.000 1.282 225 P CA -0.457 62.627 63.100 -0.027 0.000 0.788 225 P CB 1.334 32.966 31.700 -0.113 0.000 1.139 226 E N 0.176 120.457 120.200 0.135 0.000 2.171 226 E HA -0.189 4.170 4.350 0.014 0.000 0.197 226 E C 1.937 178.621 176.600 0.141 0.000 0.997 226 E CA 1.551 58.044 56.400 0.155 0.000 0.810 226 E CB -0.927 28.917 29.700 0.240 0.000 0.738 226 E HN 0.650 nan 8.360 nan 0.000 0.467 227 G N -0.025 108.932 108.800 0.262 0.000 2.498 227 G HA2 -0.190 3.779 3.960 0.014 0.000 0.219 227 G HA3 -0.190 3.779 3.960 0.014 0.000 0.219 227 G C 1.467 176.509 174.900 0.237 0.000 1.119 227 G CA 0.693 45.979 45.100 0.309 0.000 0.766 227 G HN 0.232 nan 8.290 nan 0.000 0.552 228 V N 0.556 120.508 119.914 0.064 0.000 3.174 228 V HA 0.295 4.423 4.120 0.014 0.000 0.254 228 V C 1.921 177.831 176.094 -0.306 0.000 1.120 228 V CA 0.713 62.983 62.300 -0.050 0.000 1.114 228 V CB -0.023 31.726 31.823 -0.122 0.000 0.756 228 V HN 0.398 nan 8.190 nan 0.000 0.467 229 A N 2.346 124.934 122.820 -0.386 0.000 2.666 229 A HA 0.366 4.695 4.320 0.014 0.000 0.301 229 A C 0.198 177.525 177.584 -0.429 0.000 1.470 229 A CA 0.328 51.890 52.037 -0.792 0.000 1.159 229 A CB -0.644 18.109 19.000 -0.412 0.000 1.116 229 A HN 0.437 nan 8.150 nan 0.000 0.548 230 N N 2.026 120.465 118.700 -0.436 0.000 2.277 230 N HA 0.131 4.879 4.740 0.014 0.000 0.286 230 N C 0.530 176.092 175.510 0.087 0.000 1.140 230 N CA -0.404 52.541 53.050 -0.176 0.000 0.799 230 N CB 2.199 40.333 38.487 -0.589 0.000 1.596 230 N HN 0.201 nan 8.380 nan 0.000 0.473 231 V N 3.003 123.008 119.914 0.152 0.000 2.490 231 V HA -0.171 3.958 4.120 0.014 0.000 0.250 231 V C 2.160 178.316 176.094 0.103 0.000 1.061 231 V CA 2.983 65.395 62.300 0.187 0.000 1.064 231 V CB -0.564 31.313 31.823 0.090 0.000 0.670 231 V HN 0.810 nan 8.190 nan 0.000 0.461 232 S N -0.142 115.560 115.700 0.004 0.000 2.419 232 S HA -0.210 4.268 4.470 0.014 0.000 0.233 232 S C 1.965 176.602 174.600 0.061 0.000 1.016 232 S CA 1.824 60.038 58.200 0.022 0.000 0.974 232 S CB -0.747 62.459 63.200 0.010 0.000 0.786 232 S HN 0.661 nan 8.310 nan 0.000 0.492 233 L N 1.558 122.805 121.223 0.040 0.000 2.083 233 L HA -0.041 4.307 4.340 0.014 0.000 0.209 233 L C 2.377 179.308 176.870 0.102 0.000 1.083 233 L CA 1.777 56.647 54.840 0.051 0.000 0.752 233 L CB -0.587 41.422 42.059 -0.084 0.000 0.899 233 L HN 0.279 nan 8.230 nan 0.000 0.433 234 S N 0.153 115.979 115.700 0.209 0.000 2.383 234 S HA -0.115 4.363 4.470 0.014 0.000 0.227 234 S C 1.686 176.351 174.600 0.109 0.000 1.026 234 S CA 1.227 59.554 58.200 0.212 0.000 0.981 234 S CB -0.477 62.873 63.200 0.250 0.000 0.818 234 S HN 0.548 nan 8.310 nan 0.000 0.472 235 N N 1.515 120.267 118.700 0.086 0.000 2.142 235 N HA 0.066 4.814 4.740 0.014 0.000 0.186 235 N C 1.658 177.195 175.510 0.045 0.000 1.023 235 N CA 0.982 54.065 53.050 0.055 0.000 0.852 235 N CB -0.343 38.172 38.487 0.046 0.000 0.998 235 N HN 0.377 nan 8.380 nan 0.000 0.424 236 I N 0.742 121.340 120.570 0.048 0.000 2.193 236 I HA -0.127 4.052 4.170 0.014 0.000 0.240 236 I C 2.152 178.280 176.117 0.018 0.000 1.084 236 I CA 0.974 62.294 61.300 0.033 0.000 1.365 236 I CB -0.133 37.890 38.000 0.038 0.000 1.064 236 I HN 0.044 nan 8.210 nan 0.000 0.410 237 A N 0.126 122.956 122.820 0.016 0.000 2.081 237 A HA 0.314 4.642 4.320 0.014 0.000 0.214 237 A C 1.729 179.323 177.584 0.017 0.000 1.158 237 A CA 0.908 52.943 52.037 -0.004 0.000 0.724 237 A CB -0.807 18.171 19.000 -0.037 0.000 0.826 237 A HN 0.513 nan 8.150 nan 0.000 0.463 238 G N -0.177 108.648 108.800 0.043 0.000 2.611 238 G HA2 -0.446 3.523 3.960 0.014 0.000 0.301 238 G HA3 -0.446 3.523 3.960 0.014 0.000 0.301 238 G C 0.765 175.699 174.900 0.056 0.000 1.233 238 G CA 0.906 46.035 45.100 0.047 0.000 0.993 238 G HN 0.489 nan 8.290 nan 0.000 0.553 239 E N 0.551 120.777 120.200 0.044 0.000 2.267 239 E HA -0.007 4.351 4.350 0.014 0.000 0.197 239 E C 2.674 179.302 176.600 0.048 0.000 0.998 239 E CA 1.818 58.248 56.400 0.049 0.000 0.830 239 E CB -0.478 29.244 29.700 0.037 0.000 0.751 239 E HN 0.408 nan 8.360 nan 0.000 0.491 240 S N -0.646 115.070 115.700 0.026 0.000 2.547 240 S HA 0.011 4.490 4.470 0.014 0.000 0.235 240 S C 1.565 176.164 174.600 -0.002 0.000 0.980 240 S CA 0.610 58.811 58.200 0.003 0.000 0.941 240 S CB 0.110 63.289 63.200 -0.036 0.000 0.763 240 S HN 0.442 nan 8.310 nan 0.000 0.532 241 A N 0.872 123.719 122.820 0.046 0.000 2.220 241 A HA 0.240 4.568 4.320 0.014 0.000 0.211 241 A C 0.790 178.469 177.584 0.158 0.000 1.176 241 A CA -0.126 51.965 52.037 0.091 0.000 0.834 241 A CB -0.032 19.075 19.000 0.178 0.000 0.868 241 A HN 0.356 nan 8.150 nan 0.000 0.488 242 E N 0.095 120.372 120.200 0.128 0.000 2.417 242 E HA 0.368 4.726 4.350 0.014 0.000 0.261 242 E C 1.075 177.736 176.600 0.101 0.000 1.000 242 E CA 1.001 57.478 56.400 0.129 0.000 0.919 242 E CB -0.158 29.618 29.700 0.127 0.000 0.955 242 E HN 0.816 nan 8.360 nan 0.000 0.455 243 G N 3.474 112.312 108.800 0.064 0.000 2.175 243 G HA2 -0.281 3.687 3.960 0.014 0.000 0.244 243 G HA3 -0.281 3.687 3.960 0.014 0.000 0.244 243 G C -0.120 174.832 174.900 0.086 0.000 0.982 243 G CA 0.044 45.186 45.100 0.069 0.000 0.641 243 G HN 0.616 nan 8.290 nan 0.000 0.527 244 L N 1.646 122.927 121.223 0.098 0.000 2.410 244 L HA 0.657 5.005 4.340 0.014 0.000 0.273 244 L C 0.493 177.424 176.870 0.102 0.000 1.144 244 L CA -0.378 54.514 54.840 0.087 0.000 0.863 244 L CB 0.517 42.594 42.059 0.030 0.000 1.140 244 L HN 0.159 nan 8.230 nan 0.000 0.463 245 L N 6.546 127.823 121.223 0.091 0.000 2.305 245 L HA 0.557 4.906 4.340 0.014 0.000 0.281 245 L C -0.356 176.558 176.870 0.073 0.000 1.085 245 L CA -0.690 54.208 54.840 0.097 0.000 0.813 245 L CB 1.335 43.478 42.059 0.140 0.000 1.157 245 L HN 0.604 nan 8.230 nan 0.000 0.436 246 V N -0.352 119.630 119.914 0.113 0.000 2.789 246 V HA 0.738 4.866 4.120 0.014 0.000 0.311 246 V C -0.099 176.114 176.094 0.199 0.000 1.073 246 V CA -0.582 61.784 62.300 0.110 0.000 0.921 246 V CB 1.790 33.660 31.823 0.079 0.000 1.009 246 V HN 0.756 nan 8.190 nan 0.000 0.426 247 T N 1.452 116.109 114.554 0.172 0.000 2.829 247 T HA 0.836 5.195 4.350 0.014 0.000 0.282 247 T C -0.541 174.370 174.700 0.350 0.000 0.990 247 T CA -0.631 61.615 62.100 0.242 0.000 1.028 247 T CB 1.395 70.333 68.868 0.117 0.000 0.951 247 T HN 1.343 nan 8.240 nan 0.000 0.460 248 K N 0.795 121.524 120.400 0.548 0.000 2.607 248 K HA 0.536 4.865 4.320 0.014 0.000 0.287 248 K C -3.569 173.297 176.600 0.443 0.000 0.996 248 K CA -2.272 54.333 56.287 0.529 0.000 0.876 248 K CB 0.389 33.013 32.500 0.206 0.000 1.496 248 K HN 0.221 nan 8.250 nan 0.000 0.415 249 P HA -0.073 nan 4.420 nan 0.000 0.263 249 P C -0.918 176.370 177.300 -0.021 0.000 1.175 249 P CA 0.264 63.305 63.100 -0.099 0.000 0.761 249 P CB 0.362 32.032 31.700 -0.049 0.000 0.794 250 K N 2.396 122.667 120.400 -0.215 0.000 2.219 250 K HA 0.119 4.447 4.320 0.014 0.000 0.258 250 K C 0.064 176.317 176.600 -0.578 0.000 1.008 250 K CA -0.003 56.057 56.287 -0.378 0.000 0.928 250 K CB 0.152 32.219 32.500 -0.722 0.000 0.983 250 K HN 0.412 nan 8.250 nan 0.000 0.484 251 N N 2.097 120.563 118.700 -0.389 0.000 2.767 251 N HA 0.070 4.819 4.740 0.014 0.000 0.238 251 N C -0.218 174.983 175.510 -0.515 0.000 1.083 251 N CA -0.219 52.629 53.050 -0.337 0.000 0.964 251 N CB 0.284 38.693 38.487 -0.130 0.000 1.252 251 N HN 0.464 nan 8.380 nan 0.000 0.512 252 Y N 0.627 120.656 120.300 -0.451 0.000 2.421 252 Y HA -0.180 4.377 4.550 0.013 0.000 0.292 252 Y C 2.055 177.261 175.900 -1.157 0.000 1.136 252 Y CA 0.660 58.291 58.100 -0.781 0.000 1.255 252 Y CB -0.130 37.805 38.460 -0.875 0.000 0.991 252 Y HN 0.549 nan 8.280 nan 0.000 0.552 253 D N -0.172 119.667 120.400 -0.934 0.000 2.371 253 D HA -0.151 4.498 4.640 0.014 0.000 0.221 253 D C 1.141 177.285 176.300 -0.260 0.000 0.986 253 D CA 0.751 54.420 54.000 -0.553 0.000 0.899 253 D CB -0.318 40.486 40.800 0.007 0.000 0.902 253 D HN 0.440 nan 8.370 nan 0.000 0.530 254 Q N 0.153 119.802 119.800 -0.251 0.000 2.384 254 Q HA 0.145 4.493 4.340 0.014 0.000 0.207 254 Q C 0.255 176.177 176.000 -0.131 0.000 0.904 254 Q CA -0.121 55.596 55.803 -0.143 0.000 0.933 254 Q CB 1.265 29.937 28.738 -0.110 0.000 1.077 254 Q HN 0.104 nan 8.270 nan 0.000 0.522 255 V N 3.107 122.918 119.914 -0.172 0.000 2.529 255 V HA -0.030 4.098 4.120 0.014 0.000 0.292 255 V C -1.492 174.553 176.094 -0.082 0.000 1.028 255 V CA -0.691 61.541 62.300 -0.114 0.000 1.074 255 V CB 0.723 32.484 31.823 -0.103 0.000 0.958 255 V HN 0.121 nan 8.190 nan 0.000 0.481 256 P HA -0.230 nan 4.420 nan 0.000 0.216 256 P C 1.594 178.883 177.300 -0.018 0.000 1.157 256 P CA 1.933 65.016 63.100 -0.028 0.000 0.880 256 P CB 0.131 31.819 31.700 -0.021 0.000 0.791 257 A N -0.646 122.163 122.820 -0.017 0.000 2.032 257 A HA -0.220 4.109 4.320 0.014 0.000 0.221 257 A C 1.818 179.402 177.584 0.000 0.000 1.165 257 A CA 1.864 53.899 52.037 -0.004 0.000 0.645 257 A CB -1.220 17.779 19.000 -0.001 0.000 0.807 257 A HN 0.182 nan 8.150 nan 0.000 0.453 258 N N -0.707 117.981 118.700 -0.020 0.000 2.336 258 N HA -0.000 4.748 4.740 0.014 0.000 0.189 258 N C 1.294 176.840 175.510 0.059 0.000 1.113 258 N CA 0.631 53.685 53.050 0.007 0.000 0.858 258 N CB -0.023 38.403 38.487 -0.103 0.000 0.970 258 N HN 0.693 nan 8.380 nan 0.000 0.471 259 K N 1.627 122.047 120.400 0.034 0.000 2.074 259 K HA -0.106 4.222 4.320 0.014 0.000 0.209 259 K C -1.008 175.636 176.600 0.075 0.000 1.048 259 K CA 1.344 57.662 56.287 0.052 0.000 0.926 259 K CB -0.483 32.035 32.500 0.029 0.000 0.713 259 K HN 0.045 nan 8.250 nan 0.000 0.444 260 P HA -0.119 nan 4.420 nan 0.000 0.217 260 P C 1.141 178.495 177.300 0.089 0.000 1.150 260 P CA 1.224 64.366 63.100 0.069 0.000 0.832 260 P CB 0.060 31.797 31.700 0.062 0.000 0.787 261 I N -1.449 119.186 120.570 0.109 0.000 2.202 261 I HA -0.186 3.992 4.170 0.014 0.000 0.242 261 I C 2.195 178.401 176.117 0.149 0.000 1.091 261 I CA 1.166 62.535 61.300 0.116 0.000 1.368 261 I CB -0.821 37.216 38.000 0.062 0.000 1.058 261 I HN -0.205 nan 8.210 nan 0.000 0.410 262 V N 0.897 120.951 119.914 0.234 0.000 2.332 262 V HA -0.323 3.805 4.120 0.014 0.000 0.248 262 V C 2.086 178.257 176.094 0.128 0.000 1.055 262 V CA 2.078 64.515 62.300 0.228 0.000 1.038 262 V CB -0.687 31.266 31.823 0.218 0.000 0.651 262 V HN 0.410 nan 8.190 nan 0.000 0.450 263 D N 0.333 120.793 120.400 0.100 0.000 2.097 263 D HA -0.116 4.533 4.640 0.014 0.000 0.195 263 D C 2.252 178.590 176.300 0.063 0.000 0.989 263 D CA 1.690 55.732 54.000 0.070 0.000 0.827 263 D CB -0.455 40.380 40.800 0.058 0.000 0.966 263 D HN 0.429 nan 8.370 nan 0.000 0.456 264 A N 0.588 123.448 122.820 0.067 0.000 1.940 264 A HA -0.157 4.172 4.320 0.014 0.000 0.219 264 A C 2.368 179.983 177.584 0.051 0.000 1.176 264 A CA 1.043 53.115 52.037 0.059 0.000 0.631 264 A CB -0.707 18.335 19.000 0.070 0.000 0.814 264 A HN 0.227 nan 8.150 nan 0.000 0.446 265 I N -0.736 119.867 120.570 0.055 0.000 2.353 265 I HA -0.209 3.969 4.170 0.014 0.000 0.248 265 I C 2.368 178.510 176.117 0.043 0.000 1.119 265 I CA 1.164 62.488 61.300 0.041 0.000 1.417 265 I CB -0.211 37.806 38.000 0.027 0.000 1.078 265 I HN 0.274 nan 8.210 nan 0.000 0.421 266 K N 1.127 121.558 120.400 0.052 0.000 2.057 266 K HA -0.120 4.208 4.320 0.014 0.000 0.207 266 K C 2.302 178.923 176.600 0.035 0.000 1.049 266 K CA 1.467 57.781 56.287 0.046 0.000 0.931 266 K CB -0.336 32.194 32.500 0.050 0.000 0.714 266 K HN 0.273 nan 8.250 nan 0.000 0.440 267 A N 2.325 125.166 122.820 0.035 0.000 1.948 267 A HA -0.218 4.110 4.320 0.014 0.000 0.220 267 A C 1.666 179.264 177.584 0.023 0.000 1.177 267 A CA 1.698 53.752 52.037 0.028 0.000 0.636 267 A CB -0.381 18.636 19.000 0.029 0.000 0.815 267 A HN 0.289 nan 8.150 nan 0.000 0.449 268 K N -0.571 119.844 120.400 0.024 0.000 2.522 268 K HA 0.119 4.447 4.320 0.014 0.000 0.194 268 K C -0.210 176.400 176.600 0.017 0.000 1.026 268 K CA 0.333 56.631 56.287 0.019 0.000 1.119 268 K CB 0.017 32.529 32.500 0.020 0.000 0.856 268 K HN 0.480 nan 8.250 nan 0.000 0.513 269 K N 0.634 121.046 120.400 0.019 0.000 3.160 269 K HA -0.238 4.090 4.320 0.014 0.000 0.280 269 K C -0.459 176.152 176.600 0.018 0.000 1.154 269 K CA 0.767 57.064 56.287 0.017 0.000 0.822 269 K CB -1.543 30.964 32.500 0.012 0.000 1.239 269 K HN 0.377 nan 8.250 nan 0.000 0.489 270 Q N 0.196 120.010 119.800 0.023 0.000 2.252 270 Q HA 0.329 4.677 4.340 0.014 0.000 0.256 270 Q C -0.690 175.329 176.000 0.031 0.000 1.020 270 Q CA -0.933 54.884 55.803 0.023 0.000 0.913 270 Q CB 1.215 29.966 28.738 0.022 0.000 1.286 270 Q HN 0.068 nan 8.270 nan 0.000 0.480 271 D N 0.831 121.250 120.400 0.031 0.000 2.392 271 D HA 0.203 4.851 4.640 0.014 0.000 0.228 271 D C -1.874 174.463 176.300 0.063 0.000 1.074 271 D CA -2.062 51.965 54.000 0.046 0.000 0.838 271 D CB 1.287 42.108 40.800 0.035 0.000 1.067 271 D HN 0.191 nan 8.370 nan 0.000 0.511 272 P HA -0.007 nan 4.420 nan 0.000 0.255 272 P C 0.756 178.267 177.300 0.351 0.000 1.248 272 P CA 0.178 63.385 63.100 0.177 0.000 0.807 272 P CB 0.348 32.191 31.700 0.238 0.000 1.150 273 S N -0.625 115.221 115.700 0.243 0.000 2.406 273 S HA 0.050 4.529 4.470 0.014 0.000 0.228 273 S C 1.540 176.297 174.600 0.262 0.000 1.020 273 S CA 0.291 58.640 58.200 0.248 0.000 0.965 273 S CB -1.564 61.712 63.200 0.125 0.000 0.798 273 S HN 0.223 nan 8.310 nan 0.000 0.488 274 G N 0.754 109.665 108.800 0.185 0.000 2.321 274 G HA2 0.416 4.384 3.960 0.014 0.000 0.237 274 G HA3 0.416 4.384 3.960 0.014 0.000 0.237 274 G C 1.002 176.032 174.900 0.217 0.000 1.282 274 G CA -0.076 45.105 45.100 0.135 0.000 0.886 274 G HN 0.506 nan 8.290 nan 0.000 0.528 275 A N 2.687 125.563 122.820 0.093 0.000 1.972 275 A HA -0.001 4.327 4.320 0.014 0.000 0.219 275 A C 1.857 179.578 177.584 0.228 0.000 1.169 275 A CA 1.218 53.346 52.037 0.151 0.000 0.635 275 A CB -0.314 18.623 19.000 -0.105 0.000 0.810 275 A HN 0.595 nan 8.150 nan 0.000 0.446 276 F N -0.452 119.616 119.950 0.197 0.000 2.604 276 F HA -0.002 4.533 4.527 0.013 0.000 0.298 276 F C 2.215 178.022 175.800 0.013 0.000 1.131 276 F CA -0.056 58.012 58.000 0.112 0.000 1.457 276 F CB -0.904 38.161 39.000 0.110 0.000 1.095 276 F HN 0.015 nan 8.300 nan 0.000 0.574 277 V N -1.238 118.723 119.914 0.079 0.000 2.343 277 V HA -0.287 3.842 4.120 0.014 0.000 0.247 277 V C 1.998 177.870 176.094 -0.370 0.000 1.051 277 V CA 1.823 63.974 62.300 -0.247 0.000 1.036 277 V CB -0.810 30.678 31.823 -0.558 0.000 0.654 277 V HN 0.374 nan 8.190 nan 0.000 0.451 278 W N 0.420 121.820 121.300 0.167 0.000 2.453 278 W HA -0.083 4.582 4.660 0.008 0.000 0.289 278 W C 2.814 179.372 176.519 0.067 0.000 1.215 278 W CA 1.448 58.849 57.345 0.092 0.000 1.297 278 W CB -1.147 28.350 29.460 0.061 0.000 1.113 278 W HN 0.327 nan 8.180 nan 0.000 0.551 279 T N -3.298 111.417 114.554 0.269 0.000 2.821 279 T HA -0.138 4.221 4.350 0.014 0.000 0.267 279 T C 1.570 176.347 174.700 0.128 0.000 1.046 279 T CA 1.853 64.062 62.100 0.183 0.000 1.139 279 T CB -0.959 68.050 68.868 0.235 0.000 0.871 279 T HN -0.026 nan 8.240 nan 0.000 0.454 280 T N 0.715 115.331 114.554 0.103 0.000 2.737 280 T HA -0.011 4.348 4.350 0.014 0.000 0.265 280 T C 1.505 176.228 174.700 0.038 0.000 1.038 280 T CA 1.191 63.305 62.100 0.022 0.000 1.144 280 T CB -0.643 68.200 68.868 -0.041 0.000 0.866 280 T HN 0.426 nan 8.240 nan 0.000 0.434 281 Y N 2.215 122.475 120.300 -0.066 0.000 2.165 281 Y HA -0.117 4.441 4.550 0.012 0.000 0.286 281 Y C 2.544 178.451 175.900 0.010 0.000 1.155 281 Y CA 0.876 58.943 58.100 -0.054 0.000 1.164 281 Y CB -0.794 37.597 38.460 -0.115 0.000 0.978 281 Y HN 0.193 nan 8.280 nan 0.000 0.513 282 A N -0.102 122.896 122.820 0.296 0.000 1.969 282 A HA -0.048 4.280 4.320 0.014 0.000 0.218 282 A C 2.419 180.100 177.584 0.161 0.000 1.169 282 A CA 1.595 53.768 52.037 0.225 0.000 0.635 282 A CB -1.322 17.765 19.000 0.145 0.000 0.810 282 A HN 0.550 nan 8.150 nan 0.000 0.445 283 A N -0.375 122.510 122.820 0.108 0.000 1.902 283 A HA -0.006 4.322 4.320 0.014 0.000 0.217 283 A C 2.002 179.597 177.584 0.017 0.000 1.181 283 A CA 1.481 53.562 52.037 0.074 0.000 0.623 283 A CB -0.424 18.594 19.000 0.029 0.000 0.818 283 A HN 0.376 nan 8.150 nan 0.000 0.443 284 L N -0.120 121.082 121.223 -0.035 0.000 2.093 284 L HA -0.180 4.169 4.340 0.014 0.000 0.208 284 L C 2.619 179.453 176.870 -0.060 0.000 1.085 284 L CA 1.847 56.631 54.840 -0.094 0.000 0.755 284 L CB -1.631 40.310 42.059 -0.196 0.000 0.904 284 L HN 0.551 nan 8.230 nan 0.000 0.435 285 Q N -1.181 118.623 119.800 0.007 0.000 2.170 285 Q HA -0.136 4.212 4.340 0.014 0.000 0.203 285 Q C 2.310 178.363 176.000 0.087 0.000 0.976 285 Q CA 1.560 57.406 55.803 0.072 0.000 0.858 285 Q CB 0.016 28.859 28.738 0.174 0.000 0.907 285 Q HN 0.430 nan 8.270 nan 0.000 0.433 286 S N 0.917 116.680 115.700 0.105 0.000 2.362 286 S HA -0.090 4.388 4.470 0.014 0.000 0.221 286 S C 1.798 176.393 174.600 -0.008 0.000 1.032 286 S CA 0.616 58.884 58.200 0.113 0.000 0.973 286 S CB -0.168 63.133 63.200 0.169 0.000 0.849 286 S HN 0.241 nan 8.310 nan 0.000 0.465 287 L N 2.252 123.438 121.223 -0.062 0.000 2.046 287 L HA -0.105 4.244 4.340 0.014 0.000 0.208 287 L C 2.424 179.201 176.870 -0.155 0.000 1.077 287 L CA 1.869 56.621 54.840 -0.147 0.000 0.747 287 L CB -0.836 41.122 42.059 -0.169 0.000 0.896 287 L HN 0.349 nan 8.230 nan 0.000 0.432 288 Q N -0.560 119.179 119.800 -0.101 0.000 2.061 288 Q HA -0.256 4.092 4.340 0.014 0.000 0.204 288 Q C 2.118 178.075 176.000 -0.072 0.000 0.984 288 Q CA 2.169 57.918 55.803 -0.090 0.000 0.846 288 Q CB -0.291 28.418 28.738 -0.049 0.000 0.902 288 Q HN 0.634 nan 8.270 nan 0.000 0.421 289 A N 0.497 123.311 122.820 -0.009 0.000 1.908 289 A HA -0.120 4.209 4.320 0.014 0.000 0.218 289 A C 2.282 179.824 177.584 -0.070 0.000 1.181 289 A CA 1.710 53.768 52.037 0.035 0.000 0.627 289 A CB -1.340 17.771 19.000 0.184 0.000 0.818 289 A HN 0.632 nan 8.150 nan 0.000 0.445 290 G N -0.243 108.517 108.800 -0.066 0.000 2.404 290 G HA2 -0.146 3.822 3.960 0.014 0.000 0.215 290 G HA3 -0.146 3.822 3.960 0.014 0.000 0.215 290 G C 1.525 176.276 174.900 -0.248 0.000 1.174 290 G CA 0.955 45.962 45.100 -0.154 0.000 0.780 290 G HN 0.427 nan 8.290 nan 0.000 0.537 291 L N 0.253 121.334 121.223 -0.237 0.000 2.187 291 L HA -0.083 4.266 4.340 0.014 0.000 0.213 291 L C 2.462 179.221 176.870 -0.185 0.000 1.100 291 L CA 0.905 55.604 54.840 -0.235 0.000 0.765 291 L CB -0.368 41.533 42.059 -0.263 0.000 0.904 291 L HN 0.203 nan 8.230 nan 0.000 0.437 292 N N -1.177 117.412 118.700 -0.185 0.000 2.520 292 N HA -0.145 4.604 4.740 0.014 0.000 0.185 292 N C 1.744 177.132 175.510 -0.203 0.000 1.068 292 N CA 0.588 53.542 53.050 -0.159 0.000 0.911 292 N CB 0.207 38.619 38.487 -0.125 0.000 0.961 292 N HN 0.325 nan 8.380 nan 0.000 0.446 293 Q N -1.146 118.473 119.800 -0.301 0.000 2.390 293 Q HA 0.257 4.606 4.340 0.014 0.000 0.216 293 Q C 0.189 176.070 176.000 -0.198 0.000 0.916 293 Q CA 0.387 55.993 55.803 -0.328 0.000 0.911 293 Q CB 0.895 29.239 28.738 -0.657 0.000 1.035 293 Q HN 0.137 nan 8.270 nan 0.000 0.541 294 S N -0.871 114.726 115.700 -0.171 0.000 2.587 294 S HA 0.263 4.742 4.470 0.014 0.000 0.269 294 S C -1.100 173.459 174.600 -0.068 0.000 1.154 294 S CA -0.551 57.594 58.200 -0.092 0.000 0.824 294 S CB 1.195 64.355 63.200 -0.067 0.000 1.118 294 S HN -0.029 nan 8.310 nan 0.000 0.462 295 D N 0.930 121.326 120.400 -0.007 0.000 2.379 295 D HA 0.141 4.790 4.640 0.014 0.000 0.208 295 D C -0.523 175.870 176.300 0.155 0.000 1.065 295 D CA 0.185 54.228 54.000 0.071 0.000 0.848 295 D CB 0.320 41.167 40.800 0.080 0.000 0.949 295 D HN 0.539 nan 8.370 nan 0.000 0.509 296 D N 0.849 121.296 120.400 0.078 0.000 2.316 296 D HA 0.089 4.737 4.640 0.014 0.000 0.245 296 D C -1.678 174.675 176.300 0.089 0.000 1.171 296 D CA -2.093 51.948 54.000 0.068 0.000 0.856 296 D CB 2.092 42.907 40.800 0.026 0.000 1.090 296 D HN -0.164 nan 8.370 nan 0.000 0.476 297 P HA -0.193 nan 4.420 nan 0.000 0.216 297 P C 0.951 178.273 177.300 0.037 0.000 1.157 297 P CA 2.048 65.208 63.100 0.100 0.000 0.880 297 P CB 0.157 31.876 31.700 0.031 0.000 0.791 298 A N -0.703 122.127 122.820 0.016 0.000 1.972 298 A HA -0.234 4.094 4.320 0.014 0.000 0.219 298 A C 2.283 179.875 177.584 0.013 0.000 1.169 298 A CA 1.953 53.994 52.037 0.006 0.000 0.635 298 A CB -1.108 17.892 19.000 -0.000 0.000 0.810 298 A HN 0.127 nan 8.150 nan 0.000 0.446 299 E N -0.092 120.120 120.200 0.020 0.000 2.122 299 E HA 0.030 4.388 4.350 0.014 0.000 0.190 299 E C 1.700 178.325 176.600 0.042 0.000 0.977 299 E CA 0.690 57.108 56.400 0.028 0.000 0.820 299 E CB -0.290 29.421 29.700 0.018 0.000 0.770 299 E HN 0.634 nan 8.360 nan 0.000 0.462 300 I N 0.298 120.881 120.570 0.022 0.000 2.226 300 I HA -0.255 3.924 4.170 0.014 0.000 0.245 300 I C 2.309 178.429 176.117 0.004 0.000 1.100 300 I CA 1.022 62.329 61.300 0.013 0.000 1.374 300 I CB -0.378 37.599 38.000 -0.039 0.000 1.057 300 I HN 0.145 nan 8.210 nan 0.000 0.413 301 A N 1.079 123.880 122.820 -0.032 0.000 1.883 301 A HA -0.257 4.071 4.320 0.014 0.000 0.217 301 A C 2.319 179.869 177.584 -0.056 0.000 1.186 301 A CA 1.871 53.859 52.037 -0.081 0.000 0.624 301 A CB -0.537 18.430 19.000 -0.054 0.000 0.822 301 A HN 0.333 nan 8.150 nan 0.000 0.444 302 K N -1.860 118.540 120.400 0.000 0.000 2.063 302 K HA -0.183 4.146 4.320 0.014 0.000 0.208 302 K C 2.010 178.627 176.600 0.028 0.000 1.048 302 K CA 1.777 58.075 56.287 0.018 0.000 0.928 302 K CB -0.396 32.126 32.500 0.036 0.000 0.713 302 K HN 0.668 nan 8.250 nan 0.000 0.442 303 Y N 1.742 122.016 120.300 -0.043 0.000 2.163 303 Y HA -0.172 4.386 4.550 0.014 0.000 0.288 303 Y C 1.853 177.735 175.900 -0.030 0.000 1.136 303 Y CA 1.285 59.368 58.100 -0.029 0.000 1.147 303 Y CB -0.162 38.275 38.460 -0.038 0.000 0.987 303 Y HN -0.086 nan 8.280 nan 0.000 0.509 304 L N 0.302 121.444 121.223 -0.135 0.000 2.046 304 L HA -0.248 4.100 4.340 0.014 0.000 0.208 304 L C 2.293 179.104 176.870 -0.100 0.000 1.077 304 L CA 1.760 56.436 54.840 -0.273 0.000 0.747 304 L CB -0.541 41.157 42.059 -0.600 0.000 0.896 304 L HN 0.188 nan 8.230 nan 0.000 0.432 305 K N -0.197 120.156 120.400 -0.077 0.000 2.362 305 K HA -0.050 4.278 4.320 0.014 0.000 0.200 305 K C 1.773 178.400 176.600 0.045 0.000 1.046 305 K CA 1.021 57.344 56.287 0.061 0.000 0.952 305 K CB -0.022 32.498 32.500 0.032 0.000 0.753 305 K HN 0.283 nan 8.250 nan 0.000 0.466 306 A N 0.498 123.287 122.820 -0.051 0.000 2.303 306 A HA 0.124 4.453 4.320 0.014 0.000 0.217 306 A C 0.314 177.834 177.584 -0.106 0.000 1.205 306 A CA -0.109 51.891 52.037 -0.062 0.000 0.875 306 A CB 0.200 19.159 19.000 -0.069 0.000 0.910 306 A HN 0.114 nan 8.150 nan 0.000 0.501 307 N N -1.147 117.452 118.700 -0.168 0.000 2.701 307 N HA 0.402 5.151 4.740 0.014 0.000 0.290 307 N C -1.159 174.353 175.510 0.003 0.000 1.338 307 N CA -0.277 52.669 53.050 -0.172 0.000 0.799 307 N CB 1.706 39.893 38.487 -0.500 0.000 1.491 307 N HN 0.071 nan 8.380 nan 0.000 0.540 308 S N 0.112 115.824 115.700 0.019 0.000 2.537 308 S HA 0.635 5.113 4.470 0.014 0.000 0.301 308 S C -1.041 173.630 174.600 0.118 0.000 1.092 308 S CA -0.492 57.751 58.200 0.071 0.000 1.048 308 S CB 0.834 64.051 63.200 0.028 0.000 1.053 308 S HN 0.237 nan 8.310 nan 0.000 0.501 309 V N 4.067 124.076 119.914 0.160 0.000 2.588 309 V HA 0.429 4.558 4.120 0.014 0.000 0.304 309 V C -0.766 175.401 176.094 0.122 0.000 1.042 309 V CA -0.968 61.446 62.300 0.189 0.000 0.877 309 V CB 2.005 34.024 31.823 0.326 0.000 0.996 309 V HN 0.873 nan 8.190 nan 0.000 0.425 310 D N 3.583 124.048 120.400 0.107 0.000 2.295 310 D HA 0.475 5.123 4.640 0.014 0.000 0.248 310 D C 0.292 176.652 176.300 0.100 0.000 1.154 310 D CA 0.300 54.349 54.000 0.082 0.000 0.857 310 D CB 2.021 42.862 40.800 0.070 0.000 1.117 310 D HN 0.793 nan 8.370 nan 0.000 0.468 311 T N -2.617 111.988 114.554 0.084 0.000 2.742 311 T HA 0.276 4.634 4.350 0.014 0.000 0.282 311 T C 1.322 176.059 174.700 0.062 0.000 1.025 311 T CA -0.711 61.453 62.100 0.106 0.000 1.020 311 T CB 0.872 69.808 68.868 0.113 0.000 1.317 311 T HN 0.034 nan 8.240 nan 0.000 0.538 312 V N -1.425 118.528 119.914 0.065 0.000 3.241 312 V HA 0.194 4.322 4.120 0.014 0.000 0.269 312 V C 1.668 177.701 176.094 -0.100 0.000 1.151 312 V CA 1.089 63.397 62.300 0.013 0.000 1.158 312 V CB -1.363 30.495 31.823 0.059 0.000 0.764 312 V HN 0.785 nan 8.190 nan 0.000 0.508 313 M N 0.760 120.254 119.600 -0.177 0.000 2.383 313 M HA 0.541 5.029 4.480 0.014 0.000 0.247 313 M C 1.035 177.307 176.300 -0.046 0.000 1.117 313 M CA 0.740 55.795 55.300 -0.408 0.000 0.995 313 M CB 0.557 32.902 32.600 -0.424 0.000 1.480 313 M HN 0.668 nan 8.290 nan 0.000 0.485 314 G N 1.180 109.979 108.800 -0.001 0.000 2.610 314 G HA2 -0.129 3.840 3.960 0.014 0.000 0.304 314 G HA3 -0.129 3.840 3.960 0.014 0.000 0.304 314 G C -3.230 171.680 174.900 0.016 0.000 1.309 314 G CA -1.352 43.764 45.100 0.026 0.000 0.906 314 G HN 0.076 nan 8.290 nan 0.000 0.521 315 P HA 0.530 nan 4.420 nan 0.000 0.276 315 P C -0.075 177.192 177.300 -0.055 0.000 1.235 315 P CA -0.108 62.989 63.100 -0.004 0.000 0.772 315 P CB 0.653 32.352 31.700 -0.001 0.000 0.871 316 L N 3.141 124.288 121.223 -0.125 0.000 2.334 316 L HA 0.714 5.063 4.340 0.014 0.000 0.273 316 L C 0.452 177.034 176.870 -0.480 0.000 1.013 316 L CA -0.452 54.170 54.840 -0.364 0.000 0.816 316 L CB 2.144 43.861 42.059 -0.569 0.000 1.278 316 L HN 0.376 nan 8.230 nan 0.000 0.431 317 T N -3.042 111.154 114.554 -0.597 0.000 2.900 317 T HA 0.546 4.904 4.350 0.014 0.000 0.303 317 T C -1.258 173.167 174.700 -0.458 0.000 1.142 317 T CA -0.821 61.086 62.100 -0.323 0.000 1.007 317 T CB 1.733 70.547 68.868 -0.090 0.000 1.156 317 T HN 0.405 nan 8.240 nan 0.000 0.490 318 W N 1.591 122.897 121.300 0.009 0.000 2.781 318 W HA 0.413 5.080 4.660 0.013 0.000 0.345 318 W C -0.342 176.184 176.519 0.012 0.000 1.085 318 W CA -0.641 56.712 57.345 0.014 0.000 1.198 318 W CB 2.145 31.609 29.460 0.006 0.000 1.423 318 W HN 0.916 nan 8.180 nan 0.000 0.532 319 D N -0.141 120.394 120.400 0.224 0.000 2.478 319 D HA 0.057 4.706 4.640 0.014 0.000 0.269 319 D C 0.802 177.189 176.300 0.145 0.000 1.232 319 D CA -0.123 53.962 54.000 0.142 0.000 1.059 319 D CB 0.699 41.554 40.800 0.093 0.000 1.104 319 D HN 0.159 nan 8.370 nan 0.000 0.566 320 E N -0.791 119.465 120.200 0.095 0.000 2.268 320 E HA -0.135 4.224 4.350 0.014 0.000 0.195 320 E C 1.396 178.043 176.600 0.078 0.000 0.995 320 E CA 0.895 57.342 56.400 0.078 0.000 0.836 320 E CB -0.227 29.506 29.700 0.055 0.000 0.763 320 E HN 0.717 nan 8.360 nan 0.000 0.491 321 K N -1.152 119.299 120.400 0.084 0.000 2.404 321 K HA 0.243 4.571 4.320 0.014 0.000 0.194 321 K C 1.090 177.750 176.600 0.099 0.000 1.023 321 K CA 0.687 57.021 56.287 0.078 0.000 1.094 321 K CB 0.564 33.098 32.500 0.058 0.000 0.841 321 K HN 0.032 nan 8.250 nan 0.000 0.523 322 G N 0.981 109.864 108.800 0.138 0.000 2.179 322 G HA2 -0.169 3.799 3.960 0.014 0.000 0.220 322 G HA3 -0.169 3.799 3.960 0.014 0.000 0.220 322 G C -0.738 174.329 174.900 0.280 0.000 0.990 322 G CA -0.080 45.126 45.100 0.176 0.000 0.646 322 G HN 0.397 nan 8.290 nan 0.000 0.517 323 D N 0.391 120.921 120.400 0.218 0.000 2.253 323 D HA 0.506 5.154 4.640 0.014 0.000 0.249 323 D C 1.128 177.500 176.300 0.120 0.000 1.049 323 D CA -0.400 53.698 54.000 0.163 0.000 0.929 323 D CB 1.275 42.130 40.800 0.093 0.000 1.176 323 D HN 0.215 nan 8.370 nan 0.000 0.437 324 L N 1.369 122.571 121.223 -0.034 0.000 2.485 324 L HA 0.056 4.405 4.340 0.014 0.000 0.275 324 L C 0.928 177.761 176.870 -0.060 0.000 1.207 324 L CA 0.300 54.998 54.840 -0.236 0.000 0.855 324 L CB 0.177 42.049 42.059 -0.312 0.000 1.114 324 L HN 0.272 nan 8.230 nan 0.000 0.485 325 K N 1.498 121.853 120.400 -0.074 0.000 2.259 325 K HA 0.625 4.953 4.320 0.014 0.000 0.252 325 K C 0.495 177.115 176.600 0.033 0.000 0.936 325 K CA -0.195 56.100 56.287 0.013 0.000 0.810 325 K CB 1.874 34.385 32.500 0.018 0.000 1.143 325 K HN 0.658 nan 8.250 nan 0.000 0.427 326 G N 2.350 111.189 108.800 0.065 0.000 2.160 326 G HA2 -0.316 3.653 3.960 0.014 0.000 0.251 326 G HA3 -0.316 3.653 3.960 0.014 0.000 0.251 326 G C -0.373 174.579 174.900 0.086 0.000 1.008 326 G CA 0.255 45.387 45.100 0.053 0.000 0.724 326 G HN 0.689 nan 8.290 nan 0.000 0.514 327 F N 1.546 121.499 119.950 0.004 0.000 2.495 327 F HA 0.495 5.030 4.527 0.013 0.000 0.365 327 F C 0.645 176.515 175.800 0.116 0.000 1.090 327 F CA -0.061 57.961 58.000 0.036 0.000 1.235 327 F CB 0.569 39.597 39.000 0.046 0.000 1.119 327 F HN 0.205 nan 8.300 nan 0.000 0.562 328 E N 6.334 126.073 120.200 -0.768 0.000 2.187 328 E HA 0.211 4.570 4.350 0.014 0.000 0.268 328 E C -0.943 175.356 176.600 -0.501 0.000 0.896 328 E CA -0.685 55.454 56.400 -0.434 0.000 0.766 328 E CB 1.837 31.396 29.700 -0.234 0.000 1.142 328 E HN 0.530 nan 8.360 nan 0.000 0.408 329 F N 0.425 120.194 119.950 -0.301 0.000 2.368 329 F HA 0.345 4.882 4.527 0.016 0.000 0.308 329 F C 1.432 177.158 175.800 -0.123 0.000 1.198 329 F CA -0.320 57.610 58.000 -0.116 0.000 1.130 329 F CB 0.831 39.861 39.000 0.050 0.000 1.300 329 F HN 0.439 nan 8.300 nan 0.000 0.537 330 G N 0.044 108.916 108.800 0.121 0.000 2.451 330 G HA2 0.512 4.481 3.960 0.014 0.000 0.303 330 G HA3 0.512 4.481 3.960 0.014 0.000 0.303 330 G C -1.617 173.233 174.900 -0.084 0.000 1.166 330 G CA -0.488 44.548 45.100 -0.105 0.000 0.884 330 G HN 0.419 nan 8.290 nan 0.000 0.514 331 V N 0.818 120.483 119.914 -0.414 0.000 2.448 331 V HA 0.603 4.731 4.120 0.014 0.000 0.295 331 V C -0.939 174.843 176.094 -0.520 0.000 1.025 331 V CA -0.465 61.621 62.300 -0.357 0.000 0.859 331 V CB 1.004 32.416 31.823 -0.684 0.000 0.988 331 V HN 0.550 nan 8.190 nan 0.000 0.431 332 F N 1.224 121.126 119.950 -0.081 0.000 2.593 332 F HA 0.564 5.099 4.527 0.013 0.000 0.320 332 F C 0.033 175.831 175.800 -0.003 0.000 1.060 332 F CA -1.000 56.987 58.000 -0.020 0.000 0.940 332 F CB 1.629 40.661 39.000 0.053 0.000 1.268 332 F HN 0.350 nan 8.300 nan 0.000 0.475 333 D N 1.267 121.762 120.400 0.157 0.000 2.232 333 D HA 0.035 4.684 4.640 0.014 0.000 0.242 333 D C -0.653 175.575 176.300 -0.120 0.000 1.093 333 D CA -0.105 53.896 54.000 0.003 0.000 0.845 333 D CB 1.102 41.844 40.800 -0.098 0.000 1.124 333 D HN 0.389 nan 8.370 nan 0.000 0.467 334 W N 2.277 123.424 121.300 -0.255 0.000 2.215 334 W HA 0.169 4.837 4.660 0.015 0.000 0.342 334 W C -0.453 175.797 176.519 -0.448 0.000 1.237 334 W CA 0.025 57.223 57.345 -0.245 0.000 1.283 334 W CB 0.796 30.190 29.460 -0.111 0.000 1.131 334 W HN 0.444 nan 8.180 nan 0.000 0.606 335 H N 1.030 119.912 119.070 -0.315 0.000 2.821 335 H HA 0.305 4.870 4.556 0.014 0.000 0.373 335 H C 0.886 176.137 175.328 -0.129 0.000 1.165 335 H CA -0.161 55.791 56.048 -0.160 0.000 1.154 335 H CB 2.137 31.784 29.762 -0.191 0.000 1.765 335 H HN 0.422 nan 8.280 nan 0.000 0.549 336 A N 1.594 124.490 122.820 0.127 0.000 2.032 336 A HA -0.231 4.097 4.320 0.014 0.000 0.221 336 A C 1.547 179.153 177.584 0.036 0.000 1.165 336 A CA 1.987 54.078 52.037 0.090 0.000 0.645 336 A CB -0.568 18.477 19.000 0.074 0.000 0.807 336 A HN 0.809 nan 8.150 nan 0.000 0.453 337 N N -1.175 117.516 118.700 -0.015 0.000 2.322 337 N HA 0.283 5.032 4.740 0.014 0.000 0.216 337 N C 0.919 176.367 175.510 -0.105 0.000 1.144 337 N CA 0.833 53.853 53.050 -0.050 0.000 0.830 337 N CB -0.423 38.024 38.487 -0.066 0.000 1.034 337 N HN 0.705 nan 8.380 nan 0.000 0.484 338 G N -1.262 107.443 108.800 -0.159 0.000 2.184 338 G HA2 -0.305 3.664 3.960 0.014 0.000 0.264 338 G HA3 -0.305 3.664 3.960 0.014 0.000 0.264 338 G C 0.277 174.822 174.900 -0.592 0.000 0.975 338 G CA 0.746 45.692 45.100 -0.257 0.000 0.642 338 G HN 0.517 nan 8.290 nan 0.000 0.536 339 T N 0.650 114.907 114.554 -0.495 0.000 2.828 339 T HA 0.653 5.011 4.350 0.014 0.000 0.290 339 T C 0.373 174.689 174.700 -0.640 0.000 1.019 339 T CA 0.792 62.630 62.100 -0.436 0.000 1.031 339 T CB 1.362 70.112 68.868 -0.196 0.000 1.001 339 T HN 1.510 nan 8.240 nan 0.000 0.531 340 A N 1.725 124.309 122.820 -0.393 0.000 2.398 340 A HA 0.716 5.045 4.320 0.014 0.000 0.301 340 A C -0.095 177.535 177.584 0.077 0.000 1.041 340 A CA -0.804 51.090 52.037 -0.238 0.000 0.711 340 A CB 1.360 20.166 19.000 -0.323 0.000 1.240 340 A HN 0.844 nan 8.150 nan 0.000 0.420 341 T N -0.784 113.918 114.554 0.247 0.000 2.907 341 T HA 0.614 4.973 4.350 0.014 0.000 0.292 341 T C -0.695 174.174 174.700 0.281 0.000 1.043 341 T CA -0.681 61.590 62.100 0.286 0.000 1.003 341 T CB 1.075 70.096 68.868 0.256 0.000 1.084 341 T HN 0.480 nan 8.240 nan 0.000 0.483 342 D N 1.622 122.101 120.400 0.131 0.000 2.531 342 D HA 0.430 5.079 4.640 0.014 0.000 0.239 342 D C 0.565 176.808 176.300 -0.095 0.000 1.144 342 D CA 0.598 54.494 54.000 -0.172 0.000 0.869 342 D CB 0.391 41.083 40.800 -0.181 0.000 1.160 342 D HN 0.888 nan 8.370 nan 0.000 0.484 343 A N 2.884 125.603 122.820 -0.169 0.000 2.272 343 A HA 0.393 4.721 4.320 0.014 0.000 0.275 343 A C 0.575 178.175 177.584 0.027 0.000 1.096 343 A CA -0.760 51.252 52.037 -0.042 0.000 0.822 343 A CB 0.419 19.360 19.000 -0.099 0.000 1.088 343 A HN 0.675 nan 8.150 nan 0.000 0.495 344 K N 0.000 120.473 120.400 0.122 0.000 2.780 344 K HA 0.000 4.329 4.320 0.014 0.000 0.191 344 K CA 0.000 56.358 56.287 0.119 0.000 0.838 344 K CB 0.000 32.561 32.500 0.102 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543